REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2r8f_1_A DATA FIRST_RESID 2 DATA SEQUENCE AELACFCYPH LENDSYKFIP FNNLAIKAML TAKVDKKDMD KFYDSIIYGI DATA SEQUENCE APPPQFKKRY NTNDNSRGMN FETIMFTKVA MLICEALNSL KVTQANVSNV DATA SEQUENCE LSRVVSIRHL ENLVIRKENP QDILFHSKDL LLKSTLIAIG QSKEIETTIT DATA SEQUENCE AEGGEIVFQN AAFTMWKLTY LEHQLMPILD QNFIEYKVTL NEDKPISDVH DATA SEQUENCE VKELVAELRW QYNKFAVITH GKGAYRIVKY SSVANHADRV YATFKSNVXX DATA SEQUENCE XXXNDFNLLD QRIIWQNWYA FTSSMKQGNT LDVCKRLLFQ KMKPEKNPFK DATA SEQUENCE GLSTDRKMDE VS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.569 177.584 -0.025 0.000 1.274 2 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 2 A CB 0.000 18.943 19.000 -0.094 0.000 0.831 3 E N 0.272 120.374 120.200 -0.163 0.000 2.390 3 E HA 0.423 4.774 4.350 0.001 0.000 0.261 3 E C 0.842 177.432 176.600 -0.016 0.000 1.076 3 E CA -0.290 56.019 56.400 -0.152 0.000 0.905 3 E CB 0.400 29.866 29.700 -0.390 0.000 0.984 3 E HN 0.492 nan 8.360 nan 0.000 0.427 4 L N 1.275 122.525 121.223 0.045 0.000 2.353 4 L HA -0.142 4.199 4.340 0.001 0.000 0.220 4 L C 1.712 178.710 176.870 0.212 0.000 1.133 4 L CA 0.968 55.893 54.840 0.141 0.000 0.798 4 L CB -0.278 41.778 42.059 -0.006 0.000 0.922 4 L HN 0.615 nan 8.230 nan 0.000 0.445 5 A N -1.656 121.230 122.820 0.110 0.000 2.239 5 A HA -0.102 4.219 4.320 0.001 0.000 0.209 5 A C 2.030 179.796 177.584 0.304 0.000 1.171 5 A CA 0.638 52.827 52.037 0.253 0.000 0.768 5 A CB -0.783 18.348 19.000 0.217 0.000 0.790 5 A HN 0.531 nan 8.150 nan 0.000 0.478 6 C N -2.192 117.169 119.300 0.102 0.000 2.673 6 C HA 0.276 4.736 4.460 0.001 0.000 0.264 6 C C 1.587 176.711 174.990 0.223 0.000 1.304 6 C CA 0.157 59.222 59.018 0.078 0.000 1.727 6 C CB -1.469 26.026 27.740 -0.408 0.000 1.932 6 C HN 0.704 nan 8.230 nan 0.000 0.563 7 F N 0.246 120.423 119.950 0.377 0.000 2.680 7 F HA 0.230 4.758 4.527 0.001 0.000 0.290 7 F C 1.266 176.943 175.800 -0.205 0.000 1.114 7 F CA -0.107 58.005 58.000 0.186 0.000 1.333 7 F CB -0.202 38.743 39.000 -0.091 0.000 1.091 7 F HN 0.318 nan 8.300 nan 0.000 0.606 8 C N -1.573 117.599 119.300 -0.213 0.000 3.332 8 C HA 0.792 5.252 4.460 0.001 0.000 0.329 8 C C -1.224 173.547 174.990 -0.364 0.000 1.434 8 C CA -1.566 57.095 59.018 -0.596 0.000 1.314 8 C CB 1.038 28.666 27.740 -0.186 0.000 1.664 8 C HN 0.369 nan 8.230 nan 0.000 0.457 9 Y N -2.409 117.640 120.300 -0.419 0.000 2.553 9 Y HA 0.924 5.475 4.550 0.001 0.000 0.347 9 Y C -3.254 172.492 175.900 -0.257 0.000 1.019 9 Y CA -2.888 54.969 58.100 -0.405 0.000 1.032 9 Y CB 0.523 38.502 38.460 -0.802 0.000 1.284 9 Y HN 0.504 nan 8.280 nan 0.000 0.466 10 P HA 0.270 nan 4.420 nan 0.000 0.274 10 P C -1.486 175.818 177.300 0.006 0.000 1.237 10 P CA 0.157 63.117 63.100 -0.234 0.000 0.793 10 P CB 0.525 32.231 31.700 0.010 0.000 0.977 11 H N 0.059 119.018 119.070 -0.185 0.000 3.235 11 H HA 0.306 4.863 4.556 0.001 0.000 0.324 11 H C -1.184 173.884 175.328 -0.434 0.000 1.059 11 H CA -0.429 55.492 56.048 -0.212 0.000 1.497 11 H CB 0.128 29.784 29.762 -0.176 0.000 1.986 11 H HN 0.175 nan 8.280 nan 0.000 0.444 12 L N 4.225 124.858 121.223 -0.984 0.000 2.499 12 L HA 0.141 4.482 4.340 0.001 0.000 0.273 12 L C 0.263 176.709 176.870 -0.706 0.000 1.195 12 L CA 0.870 55.139 54.840 -0.951 0.000 0.882 12 L CB 0.456 42.087 42.059 -0.713 0.000 1.133 12 L HN 0.740 nan 8.230 nan 0.000 0.483 13 E N 4.264 124.202 120.200 -0.436 0.000 2.829 13 E HA 0.149 4.499 4.350 0.001 0.000 0.350 13 E C -1.094 175.412 176.600 -0.157 0.000 1.119 13 E CA -0.483 55.782 56.400 -0.226 0.000 0.764 13 E CB 0.345 29.987 29.700 -0.096 0.000 1.576 13 E HN 0.719 nan 8.360 nan 0.000 0.379 14 N N 3.373 121.986 118.700 -0.146 0.000 2.791 14 N HA -0.176 4.565 4.740 0.001 0.000 0.250 14 N C 0.017 175.470 175.510 -0.094 0.000 1.082 14 N CA 1.139 54.131 53.050 -0.097 0.000 0.680 14 N CB -0.838 37.612 38.487 -0.063 0.000 0.918 14 N HN 0.856 nan 8.380 nan 0.000 0.555 15 D N -2.743 117.586 120.400 -0.119 0.000 2.382 15 D HA -0.276 4.364 4.640 0.001 0.000 0.163 15 D C -0.063 176.195 176.300 -0.070 0.000 1.469 15 D CA 1.993 55.943 54.000 -0.083 0.000 1.338 15 D CB -1.012 39.767 40.800 -0.036 0.000 1.241 15 D HN 0.498 nan 8.370 nan 0.000 0.441 16 S N -1.332 114.316 115.700 -0.087 0.000 2.687 16 S HA 0.571 5.042 4.470 0.001 0.000 0.283 16 S C -0.914 173.607 174.600 -0.131 0.000 1.170 16 S CA -0.530 57.654 58.200 -0.025 0.000 1.008 16 S CB 0.851 64.051 63.200 0.000 0.000 1.026 16 S HN 0.204 nan 8.310 nan 0.000 0.541 17 Y N 1.748 121.992 120.300 -0.095 0.000 2.342 17 Y HA 0.480 5.031 4.550 0.001 0.000 0.338 17 Y C -0.018 175.714 175.900 -0.281 0.000 0.965 17 Y CA -0.590 57.371 58.100 -0.232 0.000 1.159 17 Y CB 1.233 39.516 38.460 -0.295 0.000 1.157 17 Y HN 0.467 nan 8.280 nan 0.000 0.486 18 K N 3.641 123.924 120.400 -0.196 0.000 2.185 18 K HA 0.440 4.760 4.320 0.001 0.000 0.269 18 K C -1.424 174.993 176.600 -0.306 0.000 0.987 18 K CA -0.503 55.712 56.287 -0.120 0.000 0.865 18 K CB 0.514 32.985 32.500 -0.049 0.000 1.090 18 K HN 0.315 nan 8.250 nan 0.000 0.450 19 F N 3.726 123.620 119.950 -0.093 0.000 2.404 19 F HA 0.397 4.925 4.527 0.001 0.000 0.345 19 F C 0.346 175.947 175.800 -0.332 0.000 1.110 19 F CA -0.747 57.127 58.000 -0.211 0.000 1.130 19 F CB 0.654 39.562 39.000 -0.153 0.000 1.129 19 F HN 0.102 nan 8.300 nan 0.000 0.500 20 I N 4.592 124.864 120.570 -0.496 0.000 2.441 20 I HA 0.370 4.540 4.170 0.001 0.000 0.295 20 I C -2.462 173.358 176.117 -0.495 0.000 0.994 20 I CA -3.080 57.885 61.300 -0.558 0.000 1.144 20 I CB 1.621 39.108 38.000 -0.856 0.000 1.314 20 I HN 0.254 nan 8.210 nan 0.000 0.445 21 P HA 0.247 nan 4.420 nan 0.000 0.274 21 P C -0.721 176.658 177.300 0.132 0.000 1.231 21 P CA -0.018 63.029 63.100 -0.088 0.000 0.790 21 P CB 0.433 32.127 31.700 -0.009 0.000 0.951 22 F N 0.962 121.139 119.950 0.379 0.000 2.375 22 F HA 0.227 4.755 4.527 0.001 0.000 0.333 22 F C 1.370 177.404 175.800 0.390 0.000 1.104 22 F CA -0.605 57.642 58.000 0.410 0.000 1.149 22 F CB 0.619 39.869 39.000 0.418 0.000 1.190 22 F HN 0.179 nan 8.300 nan 0.000 0.533 23 N N 1.971 120.961 118.700 0.484 0.000 2.499 23 N HA 0.012 4.753 4.740 0.001 0.000 0.281 23 N C 0.680 176.317 175.510 0.212 0.000 1.098 23 N CA -0.182 53.060 53.050 0.319 0.000 0.979 23 N CB 1.014 39.651 38.487 0.250 0.000 1.121 23 N HN 0.580 nan 8.380 nan 0.000 0.466 24 N N 2.428 121.228 118.700 0.168 0.000 2.223 24 N HA -0.148 4.593 4.740 0.001 0.000 0.185 24 N C 1.386 176.898 175.510 0.003 0.000 1.016 24 N CA 1.167 54.270 53.050 0.088 0.000 0.863 24 N CB -0.312 38.229 38.487 0.091 0.000 0.983 24 N HN 0.507 nan 8.380 nan 0.000 0.429 25 L N -0.674 120.462 121.223 -0.146 0.000 2.201 25 L HA 0.058 4.399 4.340 0.001 0.000 0.212 25 L C 2.450 179.146 176.870 -0.290 0.000 1.105 25 L CA 1.001 55.591 54.840 -0.418 0.000 0.775 25 L CB -0.471 40.911 42.059 -1.128 0.000 0.913 25 L HN 0.373 nan 8.230 nan 0.000 0.440 26 A N 0.056 122.832 122.820 -0.073 0.000 2.014 26 A HA -0.071 4.250 4.320 0.001 0.000 0.218 26 A C 2.169 179.685 177.584 -0.113 0.000 1.163 26 A CA 0.920 52.989 52.037 0.054 0.000 0.652 26 A CB -0.377 18.697 19.000 0.123 0.000 0.808 26 A HN 0.338 nan 8.150 nan 0.000 0.449 27 I N -0.828 119.576 120.570 -0.277 0.000 2.286 27 I HA -0.207 3.964 4.170 0.001 0.000 0.245 27 I C 2.498 178.321 176.117 -0.490 0.000 1.104 27 I CA 1.348 62.283 61.300 -0.607 0.000 1.397 27 I CB -0.275 37.066 38.000 -1.098 0.000 1.072 27 I HN 0.279 nan 8.210 nan 0.000 0.417 28 K N 1.058 121.318 120.400 -0.234 0.000 2.063 28 K HA -0.185 4.136 4.320 0.001 0.000 0.208 28 K C 2.249 178.789 176.600 -0.101 0.000 1.048 28 K CA 1.531 57.767 56.287 -0.084 0.000 0.928 28 K CB -0.128 32.375 32.500 0.005 0.000 0.713 28 K HN 0.303 nan 8.250 nan 0.000 0.442 29 A N 1.466 124.249 122.820 -0.061 0.000 1.877 29 A HA -0.217 4.103 4.320 0.001 0.000 0.216 29 A C 2.085 179.604 177.584 -0.108 0.000 1.186 29 A CA 1.623 53.670 52.037 0.015 0.000 0.620 29 A CB -0.570 18.535 19.000 0.175 0.000 0.822 29 A HN 0.339 nan 8.150 nan 0.000 0.443 30 M N 0.113 119.578 119.600 -0.225 0.000 2.106 30 M HA -0.132 4.349 4.480 0.001 0.000 0.259 30 M C 1.819 177.848 176.300 -0.452 0.000 1.068 30 M CA 1.795 56.751 55.300 -0.574 0.000 1.100 30 M CB -0.957 31.347 32.600 -0.493 0.000 1.351 30 M HN 0.428 nan 8.290 nan 0.000 0.404 31 L N -0.006 121.025 121.223 -0.321 0.000 2.456 31 L HA -0.130 4.210 4.340 0.001 0.000 0.224 31 L C 1.979 178.754 176.870 -0.158 0.000 1.148 31 L CA 1.457 56.161 54.840 -0.226 0.000 0.825 31 L CB -0.869 41.083 42.059 -0.178 0.000 0.937 31 L HN 0.500 nan 8.230 nan 0.000 0.450 32 T N -4.162 110.299 114.554 -0.155 0.000 3.044 32 T HA 0.377 4.728 4.350 0.001 0.000 0.260 32 T C 0.704 175.340 174.700 -0.108 0.000 1.019 32 T CA 0.109 62.151 62.100 -0.096 0.000 0.921 32 T CB 0.261 69.101 68.868 -0.047 0.000 1.053 32 T HN 0.119 nan 8.240 nan 0.000 0.533 33 A N 1.522 124.220 122.820 -0.204 0.000 2.371 33 A HA 0.653 4.974 4.320 0.001 0.000 0.257 33 A C 0.145 177.636 177.584 -0.155 0.000 1.089 33 A CA -0.587 51.327 52.037 -0.204 0.000 0.794 33 A CB 0.427 19.092 19.000 -0.558 0.000 1.029 33 A HN 0.305 nan 8.150 nan 0.000 0.488 34 K N 2.438 122.801 120.400 -0.062 0.000 2.257 34 K HA 0.483 4.804 4.320 0.001 0.000 0.270 34 K C -0.996 175.594 176.600 -0.017 0.000 1.098 34 K CA -0.035 56.228 56.287 -0.041 0.000 0.943 34 K CB 0.084 32.575 32.500 -0.013 0.000 1.316 34 K HN 0.375 nan 8.250 nan 0.000 0.447 35 V N 2.524 122.410 119.914 -0.046 0.000 2.834 35 V HA 0.319 4.440 4.120 0.001 0.000 0.313 35 V C -0.024 176.060 176.094 -0.017 0.000 1.060 35 V CA -0.971 61.322 62.300 -0.012 0.000 0.989 35 V CB 1.761 33.561 31.823 -0.039 0.000 1.041 35 V HN 0.667 nan 8.190 nan 0.000 0.459 36 D N 0.922 121.321 120.400 -0.002 0.000 2.255 36 D HA 0.257 4.898 4.640 0.001 0.000 0.249 36 D C 1.037 177.323 176.300 -0.024 0.000 1.078 36 D CA -0.204 53.790 54.000 -0.010 0.000 0.896 36 D CB 1.157 41.957 40.800 -0.000 0.000 1.194 36 D HN 0.425 nan 8.370 nan 0.000 0.429 37 K N 1.530 121.913 120.400 -0.028 0.000 2.281 37 K HA -0.176 4.144 4.320 0.001 0.000 0.203 37 K C 1.300 177.878 176.600 -0.037 0.000 1.046 37 K CA 0.984 57.249 56.287 -0.038 0.000 0.938 37 K CB 0.037 32.517 32.500 -0.034 0.000 0.737 37 K HN 0.434 nan 8.250 nan 0.000 0.458 38 K N -0.245 120.140 120.400 -0.025 0.000 2.444 38 K HA 0.011 4.332 4.320 0.001 0.000 0.193 38 K C 0.198 176.786 176.600 -0.020 0.000 1.024 38 K CA 0.742 57.016 56.287 -0.021 0.000 1.077 38 K CB 0.484 32.977 32.500 -0.012 0.000 0.833 38 K HN -0.046 nan 8.250 nan 0.000 0.517 39 D N 0.340 120.727 120.400 -0.023 0.000 2.520 39 D HA 0.103 4.744 4.640 0.001 0.000 0.223 39 D C 1.267 177.541 176.300 -0.043 0.000 1.186 39 D CA -0.021 53.970 54.000 -0.014 0.000 0.821 39 D CB 0.441 41.252 40.800 0.017 0.000 1.072 39 D HN 0.087 nan 8.370 nan 0.000 0.518 40 M N 1.373 120.928 119.600 -0.076 0.000 2.346 40 M HA -0.110 4.370 4.480 0.001 0.000 0.263 40 M C 1.137 177.321 176.300 -0.194 0.000 1.064 40 M CA 1.299 56.520 55.300 -0.131 0.000 1.083 40 M CB -0.635 31.881 32.600 -0.141 0.000 1.399 40 M HN 0.074 nan 8.290 nan 0.000 0.435 41 D N -0.484 119.818 120.400 -0.163 0.000 2.349 41 D HA 0.058 4.698 4.640 0.001 0.000 0.214 41 D C 0.061 176.255 176.300 -0.176 0.000 1.063 41 D CA 0.084 53.964 54.000 -0.199 0.000 0.847 41 D CB 0.057 40.773 40.800 -0.139 0.000 0.933 41 D HN 0.219 nan 8.370 nan 0.000 0.513 42 K N 0.201 120.532 120.400 -0.114 0.000 2.130 42 K HA 0.319 4.640 4.320 0.001 0.000 0.268 42 K C -0.215 176.358 176.600 -0.046 0.000 0.983 42 K CA -0.815 55.441 56.287 -0.051 0.000 0.893 42 K CB 1.317 33.837 32.500 0.033 0.000 1.066 42 K HN -0.164 nan 8.250 nan 0.000 0.450 43 F N 1.553 121.576 119.950 0.121 0.000 2.628 43 F HA -0.080 4.448 4.527 0.001 0.000 0.346 43 F C 0.519 176.373 175.800 0.091 0.000 1.188 43 F CA 0.332 58.408 58.000 0.127 0.000 1.376 43 F CB 0.186 39.270 39.000 0.140 0.000 1.104 43 F HN 0.411 nan 8.300 nan 0.000 0.616 44 Y N 1.818 122.187 120.300 0.115 0.000 2.377 44 Y HA 0.276 4.826 4.550 0.001 0.000 0.339 44 Y C -0.643 175.248 175.900 -0.016 0.000 1.011 44 Y CA -1.322 56.782 58.100 0.006 0.000 1.093 44 Y CB 1.085 39.505 38.460 -0.065 0.000 1.201 44 Y HN 0.484 nan 8.280 nan 0.000 0.455 45 D N 2.613 122.596 120.400 -0.695 0.000 2.317 45 D HA 0.141 4.782 4.640 0.001 0.000 0.234 45 D C 0.533 176.434 176.300 -0.665 0.000 1.112 45 D CA -0.004 53.699 54.000 -0.496 0.000 0.840 45 D CB 1.394 41.995 40.800 -0.332 0.000 1.078 45 D HN 0.600 nan 8.370 nan 0.000 0.486 46 S N 3.333 118.890 115.700 -0.238 0.000 2.527 46 S HA 0.015 4.486 4.470 0.001 0.000 0.222 46 S C 1.777 176.342 174.600 -0.058 0.000 0.985 46 S CA 0.362 58.553 58.200 -0.015 0.000 0.921 46 S CB -0.373 62.934 63.200 0.179 0.000 0.772 46 S HN 0.747 nan 8.310 nan 0.000 0.529 47 I N -0.845 119.652 120.570 -0.121 0.000 4.205 47 I HA -0.319 3.852 4.170 0.001 0.000 0.094 47 I C 1.136 177.172 176.117 -0.135 0.000 0.521 47 I CA 1.546 62.776 61.300 -0.115 0.000 1.179 47 I CB -1.339 36.601 38.000 -0.099 0.000 1.046 47 I HN 0.324 nan 8.210 nan 0.000 0.179 48 I N -0.639 119.820 120.570 -0.185 0.000 2.927 48 I HA -0.020 4.151 4.170 0.001 0.000 0.268 48 I C 1.549 177.323 176.117 -0.572 0.000 1.153 48 I CA 1.786 62.828 61.300 -0.431 0.000 1.459 48 I CB -0.485 37.128 38.000 -0.645 0.000 1.149 48 I HN 0.288 nan 8.210 nan 0.000 0.443 49 Y N 1.028 121.338 120.300 0.016 0.000 2.696 49 Y HA 0.561 5.111 4.550 0.001 0.000 0.260 49 Y C 1.287 177.215 175.900 0.047 0.000 1.165 49 Y CA 0.122 58.244 58.100 0.037 0.000 1.189 49 Y CB 0.197 38.686 38.460 0.049 0.000 1.180 49 Y HN 0.216 nan 8.280 nan 0.000 0.538 50 G N 0.596 109.453 108.800 0.095 0.000 2.587 50 G HA2 -0.197 3.764 3.960 0.001 0.000 0.212 50 G HA3 -0.197 3.764 3.960 0.001 0.000 0.212 50 G C -0.921 173.981 174.900 0.003 0.000 1.327 50 G CA -0.914 44.221 45.100 0.059 0.000 0.898 50 G HN -0.048 nan 8.290 nan 0.000 0.551 51 I N 1.714 122.235 120.570 -0.083 0.000 2.472 51 I HA 0.638 4.809 4.170 0.001 0.000 0.290 51 I C 1.176 177.282 176.117 -0.019 0.000 1.016 51 I CA 0.272 61.462 61.300 -0.184 0.000 1.348 51 I CB 0.650 38.225 38.000 -0.708 0.000 1.417 51 I HN 1.260 nan 8.210 nan 0.000 0.521 52 A N 8.238 130.992 122.820 -0.111 0.000 2.387 52 A HA 0.888 5.209 4.320 0.001 0.000 0.303 52 A C -2.584 174.662 177.584 -0.562 0.000 1.145 52 A CA -1.556 50.169 52.037 -0.520 0.000 0.801 52 A CB 1.481 20.355 19.000 -0.210 0.000 1.342 52 A HN 0.509 nan 8.150 nan 0.000 0.440 53 P HA 0.249 nan 4.420 nan 0.000 0.272 53 P C -2.724 174.582 177.300 0.010 0.000 1.240 53 P CA -1.242 61.761 63.100 -0.162 0.000 0.791 53 P CB -0.610 31.079 31.700 -0.018 0.000 0.978 54 P HA 0.053 nan 4.420 nan 0.000 0.263 54 P C -1.495 175.737 177.300 -0.114 0.000 1.195 54 P CA -0.925 62.096 63.100 -0.131 0.000 0.762 54 P CB -0.590 30.941 31.700 -0.281 0.000 0.799 55 P HA -0.200 nan 4.420 nan 0.000 0.229 55 P C 0.884 178.071 177.300 -0.189 0.000 1.150 55 P CA 1.277 64.271 63.100 -0.177 0.000 0.765 55 P CB -0.140 31.435 31.700 -0.208 0.000 0.783 56 Q N -1.301 118.303 119.800 -0.326 0.000 2.472 56 Q HA -0.002 4.339 4.340 0.001 0.000 0.208 56 Q C 1.078 176.840 176.000 -0.397 0.000 0.958 56 Q CA 0.674 56.235 55.803 -0.403 0.000 0.932 56 Q CB -0.737 27.667 28.738 -0.557 0.000 1.007 56 Q HN 0.263 nan 8.270 nan 0.000 0.508 57 F N 0.632 120.563 119.950 -0.031 0.000 2.664 57 F HA 0.294 4.821 4.527 0.001 0.000 0.303 57 F C 1.898 177.710 175.800 0.019 0.000 1.092 57 F CA -0.605 57.387 58.000 -0.014 0.000 1.305 57 F CB 0.410 39.422 39.000 0.019 0.000 1.054 57 F HN -0.028 nan 8.300 nan 0.000 0.565 58 K N 1.746 122.230 120.400 0.141 0.000 2.144 58 K HA -0.298 4.023 4.320 0.001 0.000 0.209 58 K C 2.080 178.749 176.600 0.114 0.000 1.047 58 K CA 1.648 58.006 56.287 0.117 0.000 0.927 58 K CB -0.103 32.395 32.500 -0.003 0.000 0.716 58 K HN 0.215 nan 8.250 nan 0.000 0.454 59 K N 0.166 120.599 120.400 0.055 0.000 2.515 59 K HA -0.077 4.243 4.320 0.001 0.000 0.196 59 K C 1.423 177.996 176.600 -0.045 0.000 1.038 59 K CA 0.625 56.922 56.287 0.017 0.000 0.967 59 K CB 0.209 32.717 32.500 0.013 0.000 0.780 59 K HN 0.042 nan 8.250 nan 0.000 0.483 60 R N -0.222 120.179 120.500 -0.165 0.000 2.275 60 R HA 0.020 4.361 4.340 0.001 0.000 0.199 60 R C -0.115 175.851 176.300 -0.558 0.000 0.989 60 R CA 0.543 56.385 56.100 -0.430 0.000 1.016 60 R CB -0.068 29.804 30.300 -0.714 0.000 0.918 60 R HN 0.170 nan 8.270 nan 0.000 0.473 61 Y N 0.998 121.273 120.300 -0.041 0.000 2.352 61 Y HA 0.306 4.857 4.550 0.001 0.000 0.339 61 Y C 0.414 176.386 175.900 0.120 0.000 0.992 61 Y CA -1.211 56.900 58.100 0.019 0.000 1.100 61 Y CB 0.791 39.074 38.460 -0.295 0.000 1.192 61 Y HN -0.210 nan 8.280 nan 0.000 0.458 62 N N 2.282 121.167 118.700 0.309 0.000 2.513 62 N HA 0.212 4.953 4.740 0.001 0.000 0.268 62 N C 0.191 175.826 175.510 0.208 0.000 1.180 62 N CA 0.248 53.408 53.050 0.182 0.000 0.948 62 N CB 1.247 39.795 38.487 0.101 0.000 1.083 62 N HN 0.868 nan 8.380 nan 0.000 0.455 63 T N -1.882 112.745 114.554 0.122 0.000 2.565 63 T HA 0.322 4.672 4.350 0.001 0.000 0.266 63 T C 0.890 175.614 174.700 0.040 0.000 0.905 63 T CA -0.715 61.439 62.100 0.091 0.000 1.122 63 T CB 0.747 69.669 68.868 0.089 0.000 1.437 63 T HN 0.206 nan 8.240 nan 0.000 0.506 64 N N 1.596 120.311 118.700 0.025 0.000 2.459 64 N HA -0.025 4.716 4.740 0.001 0.000 0.181 64 N C 0.408 175.926 175.510 0.013 0.000 1.046 64 N CA 1.235 54.292 53.050 0.012 0.000 0.904 64 N CB -0.109 38.382 38.487 0.006 0.000 0.964 64 N HN 0.700 nan 8.380 nan 0.000 0.444 65 D N -1.400 119.011 120.400 0.018 0.000 2.535 65 D HA 0.068 4.709 4.640 0.001 0.000 0.229 65 D C -0.337 175.974 176.300 0.019 0.000 1.238 65 D CA -0.205 53.804 54.000 0.014 0.000 0.824 65 D CB -0.168 40.637 40.800 0.009 0.000 1.045 65 D HN 0.091 nan 8.370 nan 0.000 0.500 66 N N 0.678 119.394 118.700 0.028 0.000 2.500 66 N HA 0.123 4.864 4.740 0.001 0.000 0.291 66 N C -0.268 175.262 175.510 0.033 0.000 1.092 66 N CA -0.209 52.859 53.050 0.031 0.000 0.890 66 N CB 1.442 39.956 38.487 0.045 0.000 1.466 66 N HN -0.054 nan 8.380 nan 0.000 0.507 67 S N 2.540 118.253 115.700 0.021 0.000 2.730 67 S HA 0.165 4.636 4.470 0.001 0.000 0.244 67 S C 1.026 175.633 174.600 0.011 0.000 1.022 67 S CA -0.441 57.769 58.200 0.018 0.000 1.014 67 S CB 0.228 63.435 63.200 0.011 0.000 0.963 67 S HN 0.631 nan 8.310 nan 0.000 0.540 68 R N 0.935 121.441 120.500 0.009 0.000 2.334 68 R HA 0.403 4.743 4.340 0.001 0.000 0.216 68 R C 1.051 177.345 176.300 -0.010 0.000 0.905 68 R CA 0.464 56.562 56.100 -0.003 0.000 1.064 68 R CB -0.116 30.183 30.300 -0.002 0.000 1.046 68 R HN 0.504 nan 8.270 nan 0.000 0.508 69 G N 0.089 108.890 108.800 0.001 0.000 3.099 69 G HA2 0.360 4.321 3.960 0.001 0.000 0.151 69 G HA3 0.360 4.321 3.960 0.001 0.000 0.151 69 G C -0.440 174.467 174.900 0.012 0.000 1.265 69 G CA -0.564 44.525 45.100 -0.018 0.000 0.981 69 G HN 0.250 nan 8.290 nan 0.000 0.601 70 M N -0.854 118.770 119.600 0.040 0.000 2.602 70 M HA 0.545 5.026 4.480 0.001 0.000 0.312 70 M C -1.308 175.113 176.300 0.201 0.000 1.181 70 M CA -0.959 54.411 55.300 0.117 0.000 0.910 70 M CB 2.303 34.985 32.600 0.137 0.000 1.723 70 M HN 0.122 nan 8.290 nan 0.000 0.459 71 N N 3.269 122.058 118.700 0.149 0.000 3.124 71 N HA 0.158 4.898 4.740 0.001 0.000 0.284 71 N C 0.193 175.730 175.510 0.045 0.000 1.209 71 N CA -0.104 52.974 53.050 0.048 0.000 1.149 71 N CB -0.414 38.084 38.487 0.018 0.000 1.434 71 N HN 0.788 nan 8.380 nan 0.000 0.529 72 F N -0.052 119.887 119.950 -0.019 0.000 2.494 72 F HA 0.027 4.555 4.527 0.001 0.000 0.298 72 F C 1.171 176.819 175.800 -0.253 0.000 1.106 72 F CA 0.627 58.448 58.000 -0.297 0.000 1.452 72 F CB -0.090 38.559 39.000 -0.584 0.000 1.085 72 F HN 0.144 nan 8.300 nan 0.000 0.569 73 E N 0.838 120.696 120.200 -0.570 0.000 2.489 73 E HA 0.017 4.368 4.350 0.001 0.000 0.193 73 E C 0.907 177.447 176.600 -0.099 0.000 1.057 73 E CA 0.462 56.643 56.400 -0.366 0.000 0.866 73 E CB 0.057 29.454 29.700 -0.505 0.000 0.916 73 E HN 0.538 nan 8.360 nan 0.000 0.500 74 T N -1.315 113.236 114.554 -0.006 0.000 2.849 74 T HA 0.165 4.515 4.350 0.001 0.000 0.284 74 T C 1.534 176.321 174.700 0.144 0.000 1.004 74 T CA -0.651 61.486 62.100 0.062 0.000 1.021 74 T CB 0.947 69.862 68.868 0.077 0.000 1.013 74 T HN 0.144 nan 8.240 nan 0.000 0.527 75 I N -0.983 119.652 120.570 0.108 0.000 2.614 75 I HA 0.018 4.189 4.170 0.001 0.000 0.258 75 I C 2.247 178.440 176.117 0.128 0.000 1.189 75 I CA 1.055 62.425 61.300 0.116 0.000 1.462 75 I CB -0.626 37.416 38.000 0.071 0.000 1.092 75 I HN 0.507 nan 8.210 nan 0.000 0.442 76 M N 1.580 121.254 119.600 0.123 0.000 2.213 76 M HA -0.129 4.352 4.480 0.001 0.000 0.263 76 M C 1.931 178.324 176.300 0.155 0.000 1.062 76 M CA 1.683 57.042 55.300 0.099 0.000 1.105 76 M CB -0.883 31.760 32.600 0.072 0.000 1.385 76 M HN 0.434 nan 8.290 nan 0.000 0.417 77 F N -0.018 120.020 119.950 0.146 0.000 2.134 77 F HA -0.183 4.345 4.527 0.001 0.000 0.299 77 F C 1.857 177.805 175.800 0.246 0.000 1.097 77 F CA 2.186 60.338 58.000 0.253 0.000 1.264 77 F CB -0.868 38.297 39.000 0.274 0.000 1.001 77 F HN 0.155 nan 8.300 nan 0.000 0.479 78 T N 0.769 115.403 114.554 0.133 0.000 2.737 78 T HA -0.169 4.181 4.350 0.001 0.000 0.265 78 T C 1.929 176.593 174.700 -0.061 0.000 1.038 78 T CA 1.702 63.819 62.100 0.029 0.000 1.144 78 T CB -0.263 68.694 68.868 0.149 0.000 0.866 78 T HN 0.228 nan 8.240 nan 0.000 0.434 79 K N 0.583 120.970 120.400 -0.023 0.000 2.063 79 K HA -0.072 4.248 4.320 0.001 0.000 0.208 79 K C 2.326 178.856 176.600 -0.115 0.000 1.048 79 K CA 1.085 57.341 56.287 -0.052 0.000 0.928 79 K CB -0.521 31.963 32.500 -0.027 0.000 0.713 79 K HN 0.139 nan 8.250 nan 0.000 0.442 80 V N 1.225 121.052 119.914 -0.145 0.000 2.427 80 V HA -0.239 3.882 4.120 0.001 0.000 0.248 80 V C 2.330 178.205 176.094 -0.366 0.000 1.051 80 V CA 1.949 64.100 62.300 -0.249 0.000 1.048 80 V CB -0.575 31.106 31.823 -0.237 0.000 0.666 80 V HN 0.369 nan 8.190 nan 0.000 0.456 81 A N -0.420 122.197 122.820 -0.337 0.000 1.877 81 A HA -0.230 4.091 4.320 0.001 0.000 0.216 81 A C 2.241 179.698 177.584 -0.211 0.000 1.186 81 A CA 2.136 54.003 52.037 -0.283 0.000 0.620 81 A CB -0.470 18.354 19.000 -0.294 0.000 0.822 81 A HN 0.481 nan 8.150 nan 0.000 0.443 82 M N -1.227 118.276 119.600 -0.163 0.000 2.159 82 M HA -0.130 4.350 4.480 0.001 0.000 0.263 82 M C 2.236 178.454 176.300 -0.136 0.000 1.063 82 M CA 1.471 56.699 55.300 -0.121 0.000 1.110 82 M CB -0.498 32.051 32.600 -0.084 0.000 1.374 82 M HN 0.479 nan 8.290 nan 0.000 0.411 83 L N 0.867 121.992 121.223 -0.164 0.000 2.046 83 L HA -0.147 4.194 4.340 0.001 0.000 0.208 83 L C 2.149 178.906 176.870 -0.188 0.000 1.077 83 L CA 1.702 56.446 54.840 -0.162 0.000 0.747 83 L CB -0.299 41.659 42.059 -0.169 0.000 0.896 83 L HN 0.189 nan 8.230 nan 0.000 0.432 84 I N -1.609 118.812 120.570 -0.250 0.000 2.315 84 I HA -0.339 3.832 4.170 0.001 0.000 0.248 84 I C 2.438 178.416 176.117 -0.232 0.000 1.117 84 I CA 1.072 62.208 61.300 -0.274 0.000 1.404 84 I CB -0.492 37.295 38.000 -0.355 0.000 1.071 84 I HN 0.383 nan 8.210 nan 0.000 0.419 85 C N 0.374 119.568 119.300 -0.178 0.000 2.446 85 C HA -0.151 4.310 4.460 0.001 0.000 0.277 85 C C 2.784 177.725 174.990 -0.082 0.000 1.275 85 C CA 0.920 59.872 59.018 -0.111 0.000 1.727 85 C CB -0.881 26.814 27.740 -0.076 0.000 2.010 85 C HN 0.525 nan 8.230 nan 0.000 0.486 86 E N 0.834 120.979 120.200 -0.092 0.000 2.204 86 E HA -0.159 4.192 4.350 0.001 0.000 0.195 86 E C 2.050 178.603 176.600 -0.077 0.000 0.990 86 E CA 1.246 57.602 56.400 -0.073 0.000 0.821 86 E CB -0.065 29.587 29.700 -0.080 0.000 0.750 86 E HN 0.627 nan 8.360 nan 0.000 0.477 87 A N 0.732 123.485 122.820 -0.112 0.000 1.855 87 A HA -0.045 4.275 4.320 0.001 0.000 0.213 87 A C 2.140 179.651 177.584 -0.122 0.000 1.195 87 A CA 0.747 52.714 52.037 -0.117 0.000 0.610 87 A CB -0.591 18.320 19.000 -0.147 0.000 0.837 87 A HN 0.278 nan 8.150 nan 0.000 0.444 88 L N 0.131 121.235 121.223 -0.198 0.000 2.083 88 L HA -0.194 4.147 4.340 0.001 0.000 0.209 88 L C 2.042 178.912 176.870 -0.001 0.000 1.083 88 L CA 1.048 55.735 54.840 -0.255 0.000 0.752 88 L CB -0.674 40.909 42.059 -0.794 0.000 0.899 88 L HN 0.369 nan 8.230 nan 0.000 0.433 89 N N -0.121 118.617 118.700 0.063 0.000 2.364 89 N HA -0.134 4.606 4.740 0.001 0.000 0.183 89 N C 1.837 177.385 175.510 0.064 0.000 1.022 89 N CA 1.551 54.675 53.050 0.122 0.000 0.883 89 N CB -0.167 38.364 38.487 0.073 0.000 0.965 89 N HN 0.364 nan 8.380 nan 0.000 0.438 90 S N -0.637 115.074 115.700 0.019 0.000 2.671 90 S HA 0.206 4.676 4.470 0.001 0.000 0.220 90 S C 1.484 176.092 174.600 0.013 0.000 0.951 90 S CA -0.153 58.051 58.200 0.008 0.000 0.932 90 S CB -0.142 63.049 63.200 -0.014 0.000 0.777 90 S HN 0.186 nan 8.310 nan 0.000 0.508 91 L N -0.335 120.907 121.223 0.031 0.000 2.537 91 L HA 0.383 4.724 4.340 0.001 0.000 0.224 91 L C 0.322 177.231 176.870 0.064 0.000 1.065 91 L CA -0.187 54.672 54.840 0.032 0.000 0.860 91 L CB -0.245 41.822 42.059 0.014 0.000 1.086 91 L HN 0.185 nan 8.230 nan 0.000 0.482 92 K N 0.580 121.041 120.400 0.102 0.000 3.150 92 K HA -0.131 4.190 4.320 0.001 0.000 0.267 92 K C -0.191 176.488 176.600 0.133 0.000 1.028 92 K CA -0.138 56.215 56.287 0.111 0.000 0.753 92 K CB -1.893 30.647 32.500 0.066 0.000 1.288 92 K HN 0.021 nan 8.250 nan 0.000 0.473 93 V N 0.757 120.786 119.914 0.191 0.000 3.061 93 V HA -0.050 4.071 4.120 0.001 0.000 0.306 93 V C 1.462 177.648 176.094 0.153 0.000 1.118 93 V CA 0.870 63.271 62.300 0.168 0.000 1.231 93 V CB 0.814 32.793 31.823 0.260 0.000 0.956 93 V HN 0.563 nan 8.190 nan 0.000 0.499 94 T N 0.782 115.386 114.554 0.083 0.000 2.948 94 T HA 0.304 4.655 4.350 0.001 0.000 0.285 94 T C 0.437 175.128 174.700 -0.014 0.000 1.019 94 T CA -0.640 61.514 62.100 0.090 0.000 1.013 94 T CB 1.207 70.113 68.868 0.064 0.000 1.117 94 T HN 0.562 nan 8.240 nan 0.000 0.533 95 Q N -0.249 119.603 119.800 0.087 0.000 2.576 95 Q HA 0.118 4.458 4.340 0.001 0.000 0.219 95 Q C 1.192 177.175 176.000 -0.028 0.000 0.976 95 Q CA 0.662 56.497 55.803 0.053 0.000 0.977 95 Q CB -0.664 28.191 28.738 0.195 0.000 0.988 95 Q HN 0.823 nan 8.270 nan 0.000 0.555 96 A N -1.033 121.762 122.820 -0.042 0.000 2.530 96 A HA 0.157 4.478 4.320 0.001 0.000 0.214 96 A C 0.884 178.453 177.584 -0.024 0.000 1.352 96 A CA -0.310 51.714 52.037 -0.020 0.000 1.035 96 A CB 0.480 19.482 19.000 0.005 0.000 1.296 96 A HN 0.281 nan 8.150 nan 0.000 0.563 97 N N 0.292 118.969 118.700 -0.038 0.000 2.348 97 N HA -0.007 4.734 4.740 0.001 0.000 0.183 97 N C 1.857 177.364 175.510 -0.006 0.000 1.094 97 N CA 1.395 54.438 53.050 -0.011 0.000 0.885 97 N CB 0.033 38.524 38.487 0.007 0.000 1.065 97 N HN 0.398 nan 8.380 nan 0.000 0.472 98 V N 1.017 120.885 119.914 -0.075 0.000 2.277 98 V HA -0.330 3.791 4.120 0.001 0.000 0.255 98 V C 2.507 178.648 176.094 0.077 0.000 1.074 98 V CA 2.574 64.849 62.300 -0.042 0.000 1.058 98 V CB -1.558 30.024 31.823 -0.402 0.000 0.656 98 V HN 0.348 nan 8.190 nan 0.000 0.449 99 S N 1.596 117.321 115.700 0.043 0.000 2.345 99 S HA -0.266 4.204 4.470 0.001 0.000 0.220 99 S C 1.949 176.597 174.600 0.080 0.000 1.031 99 S CA 1.662 59.914 58.200 0.087 0.000 0.996 99 S CB -1.193 62.045 63.200 0.062 0.000 0.882 99 S HN 0.716 nan 8.310 nan 0.000 0.445 100 N N 1.661 120.389 118.700 0.048 0.000 2.069 100 N HA -0.118 4.623 4.740 0.001 0.000 0.191 100 N C 1.558 177.088 175.510 0.034 0.000 1.031 100 N CA 1.853 54.925 53.050 0.036 0.000 0.852 100 N CB -0.685 37.814 38.487 0.019 0.000 1.018 100 N HN 0.314 nan 8.380 nan 0.000 0.423 101 V N 0.734 120.667 119.914 0.032 0.000 2.261 101 V HA -0.193 3.928 4.120 0.001 0.000 0.246 101 V C 2.355 178.452 176.094 0.004 0.000 1.047 101 V CA 1.515 63.816 62.300 0.001 0.000 1.015 101 V CB -0.633 31.181 31.823 -0.015 0.000 0.642 101 V HN 0.374 nan 8.190 nan 0.000 0.446 102 L N 0.902 122.171 121.223 0.076 0.000 2.201 102 L HA -0.095 4.246 4.340 0.001 0.000 0.212 102 L C 2.432 179.357 176.870 0.092 0.000 1.105 102 L CA 1.592 56.498 54.840 0.111 0.000 0.775 102 L CB -0.580 41.640 42.059 0.268 0.000 0.913 102 L HN 0.556 nan 8.230 nan 0.000 0.440 103 S N -0.794 114.963 115.700 0.096 0.000 2.607 103 S HA -0.057 4.414 4.470 0.001 0.000 0.224 103 S C 1.009 175.638 174.600 0.048 0.000 0.969 103 S CA -0.259 57.999 58.200 0.096 0.000 0.927 103 S CB -0.300 62.968 63.200 0.114 0.000 0.772 103 S HN 0.176 nan 8.310 nan 0.000 0.533 104 R N 1.870 122.382 120.500 0.020 0.000 2.401 104 R HA 0.361 4.702 4.340 0.001 0.000 0.299 104 R C -0.958 175.336 176.300 -0.009 0.000 1.064 104 R CA -0.165 55.934 56.100 -0.002 0.000 1.000 104 R CB 0.282 30.566 30.300 -0.026 0.000 0.973 104 R HN 0.149 nan 8.270 nan 0.000 0.438 105 V N 6.734 126.646 119.914 -0.005 0.000 2.461 105 V HA 0.340 4.461 4.120 0.001 0.000 0.275 105 V C -0.021 176.064 176.094 -0.015 0.000 1.047 105 V CA -0.251 62.046 62.300 -0.005 0.000 0.955 105 V CB 1.187 33.014 31.823 0.006 0.000 0.988 105 V HN 0.681 nan 8.190 nan 0.000 0.471 106 V N 2.327 122.231 119.914 -0.017 0.000 3.074 106 V HA 0.727 4.847 4.120 0.001 0.000 0.314 106 V C -0.038 176.043 176.094 -0.021 0.000 1.117 106 V CA -0.786 61.487 62.300 -0.045 0.000 1.014 106 V CB 2.121 33.886 31.823 -0.096 0.000 1.057 106 V HN 0.709 nan 8.190 nan 0.000 0.438 107 S N 0.958 116.639 115.700 -0.031 0.000 2.439 107 S HA 0.435 4.906 4.470 0.001 0.000 0.282 107 S C 0.889 175.500 174.600 0.017 0.000 1.170 107 S CA -0.548 57.657 58.200 0.009 0.000 1.054 107 S CB -0.175 63.061 63.200 0.061 0.000 0.956 107 S HN 0.655 nan 8.310 nan 0.000 0.490 108 I N 5.180 125.766 120.570 0.027 0.000 2.252 108 I HA -0.156 4.014 4.170 0.001 0.000 0.245 108 I C 2.608 178.759 176.117 0.058 0.000 1.102 108 I CA 1.030 62.362 61.300 0.053 0.000 1.385 108 I CB -0.201 37.879 38.000 0.133 0.000 1.064 108 I HN 0.667 nan 8.210 nan 0.000 0.414 109 R N -0.478 120.034 120.500 0.021 0.000 2.105 109 R HA -0.214 4.127 4.340 0.001 0.000 0.239 109 R C 2.405 178.849 176.300 0.240 0.000 1.135 109 R CA 1.192 57.346 56.100 0.089 0.000 0.967 109 R CB -0.582 29.389 30.300 -0.549 0.000 0.861 109 R HN 0.441 nan 8.270 nan 0.000 0.442 110 H N 1.090 120.195 119.070 0.059 0.000 2.389 110 H HA -0.010 4.547 4.556 0.001 0.000 0.299 110 H C 1.916 177.239 175.328 -0.009 0.000 1.081 110 H CA 1.324 57.407 56.048 0.058 0.000 1.345 110 H CB 0.124 29.895 29.762 0.015 0.000 1.393 110 H HN 0.146 nan 8.280 nan 0.000 0.520 111 L N 0.245 121.548 121.223 0.132 0.000 2.044 111 L HA -0.106 4.235 4.340 0.001 0.000 0.205 111 L C 2.655 179.495 176.870 -0.050 0.000 1.075 111 L CA 1.499 56.337 54.840 -0.003 0.000 0.747 111 L CB -0.495 41.471 42.059 -0.155 0.000 0.903 111 L HN 0.278 nan 8.230 nan 0.000 0.435 112 E N 0.507 120.665 120.200 -0.071 0.000 2.160 112 E HA -0.254 4.096 4.350 0.001 0.000 0.195 112 E C 1.901 178.387 176.600 -0.189 0.000 0.991 112 E CA 1.281 57.577 56.400 -0.172 0.000 0.810 112 E CB 0.052 29.566 29.700 -0.310 0.000 0.742 112 E HN 0.344 nan 8.360 nan 0.000 0.466 113 N N 0.238 118.890 118.700 -0.080 0.000 2.244 113 N HA -0.084 4.657 4.740 0.001 0.000 0.183 113 N C 1.738 177.207 175.510 -0.069 0.000 1.016 113 N CA 0.773 53.804 53.050 -0.033 0.000 0.866 113 N CB -0.050 38.453 38.487 0.026 0.000 0.980 113 N HN 0.285 nan 8.380 nan 0.000 0.430 114 L N -0.129 121.062 121.223 -0.053 0.000 2.217 114 L HA -0.033 4.307 4.340 0.001 0.000 0.211 114 L C 1.999 178.841 176.870 -0.046 0.000 1.107 114 L CA 0.381 55.194 54.840 -0.045 0.000 0.783 114 L CB -0.085 41.969 42.059 -0.009 0.000 0.919 114 L HN -0.040 nan 8.230 nan 0.000 0.442 115 V N 0.146 120.023 119.914 -0.061 0.000 2.358 115 V HA -0.263 3.858 4.120 0.001 0.000 0.246 115 V C 2.268 178.344 176.094 -0.030 0.000 1.047 115 V CA 1.603 63.871 62.300 -0.054 0.000 1.035 115 V CB -0.228 31.553 31.823 -0.070 0.000 0.658 115 V HN 0.317 nan 8.190 nan 0.000 0.452 116 I N -0.530 120.016 120.570 -0.039 0.000 2.361 116 I HA -0.219 3.952 4.170 0.001 0.000 0.251 116 I C 2.739 178.864 176.117 0.013 0.000 1.133 116 I CA 1.474 62.766 61.300 -0.012 0.000 1.413 116 I CB -0.342 37.649 38.000 -0.016 0.000 1.073 116 I HN 0.220 nan 8.210 nan 0.000 0.424 117 R N 0.685 121.188 120.500 0.004 0.000 2.062 117 R HA -0.142 4.199 4.340 0.001 0.000 0.229 117 R C 2.351 178.688 176.300 0.061 0.000 1.128 117 R CA 1.068 57.184 56.100 0.027 0.000 0.960 117 R CB -0.324 29.974 30.300 -0.003 0.000 0.855 117 R HN 0.274 nan 8.270 nan 0.000 0.432 118 K N 1.638 122.061 120.400 0.038 0.000 2.113 118 K HA -0.194 4.127 4.320 0.001 0.000 0.208 118 K C 1.217 177.900 176.600 0.139 0.000 1.047 118 K CA 1.763 58.076 56.287 0.043 0.000 0.928 118 K CB 0.066 32.554 32.500 -0.019 0.000 0.716 118 K HN 0.245 nan 8.250 nan 0.000 0.446 119 E N 0.379 120.658 120.200 0.132 0.000 2.478 119 E HA -0.036 4.315 4.350 0.001 0.000 0.194 119 E C 0.052 176.771 176.600 0.199 0.000 1.045 119 E CA -0.231 56.292 56.400 0.205 0.000 0.868 119 E CB 0.024 29.782 29.700 0.097 0.000 0.885 119 E HN 0.204 nan 8.360 nan 0.000 0.505 120 N N 2.158 120.922 118.700 0.106 0.000 2.408 120 N HA 0.031 4.772 4.740 0.001 0.000 0.257 120 N C -1.741 173.583 175.510 -0.309 0.000 1.064 120 N CA -2.027 50.988 53.050 -0.058 0.000 0.952 120 N CB 1.191 39.672 38.487 -0.009 0.000 1.093 120 N HN -0.133 nan 8.380 nan 0.000 0.490 121 P HA -0.083 nan 4.420 nan 0.000 0.234 121 P C 0.321 177.381 177.300 -0.399 0.000 1.167 121 P CA 1.071 63.353 63.100 -1.363 0.000 0.763 121 P CB 0.500 31.492 31.700 -1.179 0.000 0.835 122 Q N -0.895 118.797 119.800 -0.180 0.000 2.376 122 Q HA 0.032 4.373 4.340 0.001 0.000 0.206 122 Q C 0.924 176.961 176.000 0.061 0.000 0.921 122 Q CA 0.125 55.915 55.803 -0.021 0.000 0.911 122 Q CB 0.112 28.835 28.738 -0.024 0.000 1.032 122 Q HN 0.275 nan 8.270 nan 0.000 0.510 123 D N 0.846 121.285 120.400 0.064 0.000 2.304 123 D HA 0.019 4.659 4.640 0.001 0.000 0.250 123 D C 0.684 177.109 176.300 0.209 0.000 1.107 123 D CA -0.046 54.029 54.000 0.124 0.000 0.885 123 D CB 1.321 42.186 40.800 0.108 0.000 1.192 123 D HN 0.070 nan 8.370 nan 0.000 0.436 124 I N 3.913 124.597 120.570 0.191 0.000 2.423 124 I HA -0.253 3.918 4.170 0.001 0.000 0.254 124 I C 1.878 178.117 176.117 0.204 0.000 1.151 124 I CA 0.796 62.227 61.300 0.220 0.000 1.421 124 I CB 0.217 38.300 38.000 0.138 0.000 1.079 124 I HN 0.489 nan 8.210 nan 0.000 0.431 125 L N -0.273 121.035 121.223 0.142 0.000 2.191 125 L HA -0.233 4.108 4.340 0.001 0.000 0.212 125 L C 2.392 179.299 176.870 0.061 0.000 1.103 125 L CA 1.188 56.078 54.840 0.085 0.000 0.769 125 L CB -0.711 41.379 42.059 0.052 0.000 0.908 125 L HN 0.310 nan 8.230 nan 0.000 0.438 126 F N -0.120 119.770 119.950 -0.100 0.000 2.333 126 F HA -0.198 4.330 4.527 0.001 0.000 0.300 126 F C 2.340 177.899 175.800 -0.402 0.000 1.083 126 F CA 1.411 59.248 58.000 -0.273 0.000 1.395 126 F CB 0.003 38.767 39.000 -0.393 0.000 1.056 126 F HN 0.191 nan 8.300 nan 0.000 0.529 127 H N -2.398 116.770 119.070 0.163 0.000 2.874 127 H HA 0.263 4.820 4.556 0.001 0.000 0.264 127 H C 0.390 175.729 175.328 0.017 0.000 1.007 127 H CA 0.454 56.554 56.048 0.087 0.000 1.207 127 H CB 0.440 30.293 29.762 0.151 0.000 1.487 127 H HN 0.065 nan 8.280 nan 0.000 0.505 128 S N 1.140 116.900 115.700 0.099 0.000 2.667 128 S HA 0.213 4.684 4.470 0.001 0.000 0.304 128 S C 0.795 175.396 174.600 0.001 0.000 1.135 128 S CA -0.685 57.545 58.200 0.051 0.000 1.125 128 S CB 0.849 64.086 63.200 0.062 0.000 0.996 128 S HN 0.166 nan 8.310 nan 0.000 0.474 129 K N 2.793 123.180 120.400 -0.022 0.000 2.365 129 K HA -0.061 4.260 4.320 0.001 0.000 0.199 129 K C 0.945 177.529 176.600 -0.026 0.000 1.045 129 K CA 1.095 57.358 56.287 -0.041 0.000 0.962 129 K CB 0.058 32.527 32.500 -0.052 0.000 0.759 129 K HN 0.627 nan 8.250 nan 0.000 0.469 130 D N 0.829 121.222 120.400 -0.011 0.000 2.137 130 D HA -0.028 4.613 4.640 0.001 0.000 0.202 130 D C 1.743 178.041 176.300 -0.004 0.000 0.970 130 D CA 0.609 54.605 54.000 -0.007 0.000 0.837 130 D CB 0.248 41.048 40.800 0.000 0.000 0.981 130 D HN -0.001 nan 8.370 nan 0.000 0.475 131 L N 0.189 121.416 121.223 0.006 0.000 2.093 131 L HA -0.067 4.273 4.340 0.001 0.000 0.208 131 L C 2.275 179.146 176.870 0.002 0.000 1.085 131 L CA 0.348 55.195 54.840 0.012 0.000 0.755 131 L CB -0.319 41.758 42.059 0.030 0.000 0.904 131 L HN 0.234 nan 8.230 nan 0.000 0.435 132 L N -0.283 120.935 121.223 -0.007 0.000 2.046 132 L HA -0.224 4.117 4.340 0.001 0.000 0.208 132 L C 2.318 179.169 176.870 -0.033 0.000 1.077 132 L CA 1.622 56.449 54.840 -0.022 0.000 0.747 132 L CB -0.421 41.613 42.059 -0.041 0.000 0.896 132 L HN 0.067 nan 8.230 nan 0.000 0.432 133 L N -0.227 120.975 121.223 -0.035 0.000 1.989 133 L HA -0.236 4.105 4.340 0.001 0.000 0.211 133 L C 2.576 179.423 176.870 -0.039 0.000 1.071 133 L CA 1.934 56.749 54.840 -0.042 0.000 0.749 133 L CB -0.615 41.422 42.059 -0.036 0.000 0.890 133 L HN 0.249 nan 8.230 nan 0.000 0.431 134 K N -1.240 119.145 120.400 -0.025 0.000 2.063 134 K HA -0.144 4.177 4.320 0.001 0.000 0.208 134 K C 2.139 178.727 176.600 -0.020 0.000 1.048 134 K CA 1.616 57.891 56.287 -0.020 0.000 0.928 134 K CB -0.304 32.192 32.500 -0.007 0.000 0.713 134 K HN 0.280 nan 8.250 nan 0.000 0.442 135 S N 0.447 116.139 115.700 -0.012 0.000 2.368 135 S HA -0.108 4.363 4.470 0.001 0.000 0.225 135 S C 1.996 176.587 174.600 -0.016 0.000 1.030 135 S CA 1.669 59.870 58.200 0.001 0.000 0.999 135 S CB -0.217 62.987 63.200 0.008 0.000 0.844 135 S HN 0.370 nan 8.310 nan 0.000 0.459 136 T N 2.683 117.211 114.554 -0.044 0.000 2.812 136 T HA 0.137 4.488 4.350 0.001 0.000 0.264 136 T C 1.778 176.412 174.700 -0.110 0.000 1.042 136 T CA 0.693 62.744 62.100 -0.081 0.000 1.140 136 T CB -0.340 68.472 68.868 -0.094 0.000 0.870 136 T HN 0.237 nan 8.240 nan 0.000 0.445 137 L N 0.506 121.675 121.223 -0.090 0.000 2.079 137 L HA -0.072 4.269 4.340 0.001 0.000 0.210 137 L C 2.464 179.276 176.870 -0.097 0.000 1.081 137 L CA 1.252 56.036 54.840 -0.093 0.000 0.752 137 L CB -0.679 41.340 42.059 -0.067 0.000 0.896 137 L HN 0.278 nan 8.230 nan 0.000 0.433 138 I N 0.005 120.524 120.570 -0.085 0.000 2.179 138 I HA -0.299 3.872 4.170 0.001 0.000 0.242 138 I C 2.829 178.846 176.117 -0.166 0.000 1.088 138 I CA 1.314 62.560 61.300 -0.090 0.000 1.357 138 I CB -0.495 37.474 38.000 -0.052 0.000 1.051 138 I HN 0.208 nan 8.210 nan 0.000 0.409 139 A N 1.313 123.984 122.820 -0.248 0.000 1.933 139 A HA -0.159 4.162 4.320 0.001 0.000 0.218 139 A C 2.157 179.566 177.584 -0.291 0.000 1.175 139 A CA 1.702 53.468 52.037 -0.451 0.000 0.628 139 A CB -0.867 17.824 19.000 -0.515 0.000 0.814 139 A HN 0.653 nan 8.150 nan 0.000 0.444 140 I N -4.161 116.285 120.570 -0.208 0.000 3.812 140 I HA 0.446 4.617 4.170 0.001 0.000 0.320 140 I C 1.071 177.109 176.117 -0.132 0.000 1.276 140 I CA 0.502 61.697 61.300 -0.174 0.000 1.164 140 I CB -0.498 37.391 38.000 -0.186 0.000 1.009 140 I HN 0.333 nan 8.210 nan 0.000 0.431 141 G N 2.033 110.761 108.800 -0.120 0.000 2.221 141 G HA2 -0.235 3.726 3.960 0.001 0.000 0.265 141 G HA3 -0.235 3.726 3.960 0.001 0.000 0.265 141 G C 0.255 175.113 174.900 -0.070 0.000 1.041 141 G CA 0.203 45.253 45.100 -0.083 0.000 0.807 141 G HN 0.548 nan 8.290 nan 0.000 0.502 142 Q N -0.080 119.674 119.800 -0.078 0.000 2.263 142 Q HA 0.500 4.840 4.340 0.001 0.000 0.337 142 Q C 0.206 176.175 176.000 -0.052 0.000 0.906 142 Q CA 0.511 56.275 55.803 -0.065 0.000 1.124 142 Q CB 0.999 29.688 28.738 -0.082 0.000 1.255 142 Q HN 0.520 nan 8.270 nan 0.000 0.435 143 S N -0.565 115.108 115.700 -0.045 0.000 2.570 143 S HA 0.477 4.948 4.470 0.001 0.000 0.270 143 S C 0.072 174.658 174.600 -0.023 0.000 1.149 143 S CA -0.437 57.743 58.200 -0.033 0.000 0.837 143 S CB 1.121 64.299 63.200 -0.037 0.000 1.124 143 S HN -0.061 nan 8.310 nan 0.000 0.465 144 K N 1.189 121.580 120.400 -0.014 0.000 2.354 144 K HA 0.283 4.603 4.320 0.001 0.000 0.194 144 K C 0.152 176.750 176.600 -0.003 0.000 1.045 144 K CA 0.273 56.556 56.287 -0.007 0.000 1.026 144 K CB 0.007 32.505 32.500 -0.002 0.000 0.866 144 K HN 0.651 nan 8.250 nan 0.000 0.530 145 E N 0.937 121.134 120.200 -0.004 0.000 2.422 145 E HA 0.049 4.399 4.350 0.001 0.000 0.260 145 E C -0.124 176.477 176.600 0.002 0.000 1.108 145 E CA 0.023 56.423 56.400 0.001 0.000 0.943 145 E CB 0.696 30.397 29.700 0.002 0.000 0.961 145 E HN -0.096 nan 8.360 nan 0.000 0.443 146 I N 2.013 122.588 120.570 0.009 0.000 2.359 146 I HA 0.071 4.241 4.170 0.001 0.000 0.294 146 I C 0.528 176.658 176.117 0.022 0.000 0.987 146 I CA -0.303 61.004 61.300 0.011 0.000 1.225 146 I CB 1.093 39.100 38.000 0.012 0.000 1.366 146 I HN 0.591 nan 8.210 nan 0.000 0.466 147 E N 4.902 125.119 120.200 0.028 0.000 2.480 147 E HA 0.097 4.448 4.350 0.001 0.000 0.258 147 E C -0.361 176.272 176.600 0.054 0.000 0.984 147 E CA 0.169 56.596 56.400 0.044 0.000 0.930 147 E CB 0.630 30.369 29.700 0.066 0.000 0.936 147 E HN 0.770 nan 8.360 nan 0.000 0.466 148 T N 0.388 114.980 114.554 0.064 0.000 2.773 148 T HA 0.233 4.583 4.350 0.001 0.000 0.278 148 T C 1.239 176.017 174.700 0.130 0.000 1.011 148 T CA -0.347 61.809 62.100 0.094 0.000 1.014 148 T CB 1.194 70.107 68.868 0.075 0.000 1.293 148 T HN 0.331 nan 8.240 nan 0.000 0.554 149 T N 0.897 115.563 114.554 0.187 0.000 2.665 149 T HA -0.105 4.246 4.350 0.001 0.000 0.268 149 T C 1.930 176.774 174.700 0.239 0.000 1.035 149 T CA 1.849 64.127 62.100 0.296 0.000 1.151 149 T CB -0.704 68.309 68.868 0.241 0.000 0.862 149 T HN 0.528 nan 8.240 nan 0.000 0.438 150 I N 1.508 122.163 120.570 0.143 0.000 2.163 150 I HA -0.173 3.998 4.170 0.001 0.000 0.243 150 I C 2.391 178.554 176.117 0.075 0.000 1.085 150 I CA 1.601 62.965 61.300 0.107 0.000 1.347 150 I CB -0.592 37.450 38.000 0.070 0.000 1.044 150 I HN 0.389 nan 8.210 nan 0.000 0.408 151 T N -1.358 113.228 114.554 0.054 0.000 3.186 151 T HA 0.538 4.889 4.350 0.001 0.000 0.257 151 T C 0.556 175.249 174.700 -0.011 0.000 1.029 151 T CA -0.208 61.907 62.100 0.024 0.000 0.916 151 T CB -0.250 68.636 68.868 0.029 0.000 1.041 151 T HN 0.223 nan 8.240 nan 0.000 0.562 152 A N 2.281 125.060 122.820 -0.068 0.000 2.386 152 A HA 0.310 4.631 4.320 0.001 0.000 0.246 152 A C 1.498 178.850 177.584 -0.387 0.000 1.089 152 A CA -0.162 51.727 52.037 -0.246 0.000 0.790 152 A CB 0.257 19.001 19.000 -0.426 0.000 1.042 152 A HN 0.642 nan 8.150 nan 0.000 0.497 153 E N 0.542 120.406 120.200 -0.561 0.000 2.427 153 E HA 0.335 4.685 4.350 0.001 0.000 0.196 153 E C 0.959 177.224 176.600 -0.559 0.000 1.028 153 E CA 0.402 56.435 56.400 -0.613 0.000 0.864 153 E CB -0.427 28.704 29.700 -0.949 0.000 0.813 153 E HN 1.653 nan 8.360 nan 0.000 0.514 154 G N 0.034 108.259 108.800 -0.959 0.000 2.615 154 G HA2 0.126 4.086 3.960 0.001 0.000 0.218 154 G HA3 0.126 4.086 3.960 0.001 0.000 0.218 154 G C 0.351 174.938 174.900 -0.522 0.000 1.339 154 G CA -0.453 44.022 45.100 -1.042 0.000 0.884 154 G HN 1.146 nan 8.290 nan 0.000 0.559 155 G N -1.422 107.386 108.800 0.014 0.000 2.270 155 G HA2 0.478 4.439 3.960 0.001 0.000 0.268 155 G HA3 0.478 4.439 3.960 0.001 0.000 0.268 155 G C -0.616 174.503 174.900 0.364 0.000 1.312 155 G CA 0.718 45.923 45.100 0.175 0.000 1.050 155 G HN 1.437 nan 8.290 nan 0.000 0.474 156 E N 0.224 120.581 120.200 0.262 0.000 2.146 156 E HA 0.490 4.841 4.350 0.001 0.000 0.282 156 E C 0.041 176.729 176.600 0.146 0.000 0.989 156 E CA -0.634 55.876 56.400 0.183 0.000 0.799 156 E CB 0.624 30.390 29.700 0.109 0.000 1.088 156 E HN 0.377 nan 8.360 nan 0.000 0.397 157 I N 5.617 126.187 120.570 0.000 0.000 2.494 157 I HA -0.042 4.128 4.170 0.001 0.000 0.289 157 I C 1.240 177.299 176.117 -0.097 0.000 1.106 157 I CA -0.078 61.089 61.300 -0.223 0.000 1.369 157 I CB 0.684 38.453 38.000 -0.386 0.000 1.410 157 I HN 0.470 nan 8.210 nan 0.000 0.523 158 V N 4.168 124.054 119.914 -0.047 0.000 3.578 158 V HA 0.377 4.498 4.120 0.001 0.000 0.290 158 V C -0.101 176.058 176.094 0.109 0.000 1.376 158 V CA -0.097 62.230 62.300 0.046 0.000 1.083 158 V CB -0.206 31.689 31.823 0.119 0.000 0.911 158 V HN 0.585 nan 8.190 nan 0.000 0.433 159 F N 0.268 120.123 119.950 -0.157 0.000 2.656 159 F HA 0.572 5.100 4.527 0.002 0.000 0.326 159 F C -1.409 174.285 175.800 -0.177 0.000 1.109 159 F CA -0.443 57.473 58.000 -0.139 0.000 1.086 159 F CB 1.345 40.272 39.000 -0.123 0.000 1.324 159 F HN -0.009 nan 8.300 nan 0.000 0.511 160 Q N 4.928 124.108 119.800 -1.033 0.000 2.356 160 Q HA 0.433 4.773 4.340 0.001 0.000 0.270 160 Q C -1.585 173.840 176.000 -0.957 0.000 1.058 160 Q CA -0.912 54.421 55.803 -0.784 0.000 0.802 160 Q CB 3.031 31.490 28.738 -0.464 0.000 1.303 160 Q HN 0.870 nan 8.270 nan 0.000 0.444 161 N N -0.391 117.969 118.700 -0.566 0.000 2.509 161 N HA 0.443 5.184 4.740 0.001 0.000 0.280 161 N C 0.188 175.488 175.510 -0.349 0.000 1.306 161 N CA 0.003 52.825 53.050 -0.381 0.000 0.782 161 N CB 1.681 40.157 38.487 -0.018 0.000 1.493 161 N HN 0.599 nan 8.380 nan 0.000 0.498 162 A N 0.641 123.171 122.820 -0.483 0.000 2.070 162 A HA 0.005 4.326 4.320 0.001 0.000 0.220 162 A C 1.536 178.829 177.584 -0.485 0.000 1.159 162 A CA 2.067 53.795 52.037 -0.515 0.000 0.656 162 A CB -0.531 18.018 19.000 -0.751 0.000 0.800 162 A HN 0.658 nan 8.150 nan 0.000 0.453 163 A N -1.819 120.654 122.820 -0.577 0.000 2.013 163 A HA 0.591 4.911 4.320 0.001 0.000 0.204 163 A C 0.448 177.610 177.584 -0.703 0.000 1.262 163 A CA 0.183 51.806 52.037 -0.689 0.000 0.800 163 A CB 0.242 18.649 19.000 -0.988 0.000 0.909 163 A HN 0.362 nan 8.150 nan 0.000 0.472 164 F N -1.352 118.575 119.950 -0.038 0.000 2.631 164 F HA 0.668 5.196 4.527 0.001 0.000 0.328 164 F C -0.080 175.680 175.800 -0.066 0.000 1.067 164 F CA -0.848 57.163 58.000 0.019 0.000 0.969 164 F CB 1.668 40.728 39.000 0.100 0.000 1.332 164 F HN -0.289 nan 8.300 nan 0.000 0.490 165 T N 2.006 116.658 114.554 0.163 0.000 2.937 165 T HA 0.397 4.747 4.350 0.001 0.000 0.297 165 T C -1.002 173.602 174.700 -0.160 0.000 0.991 165 T CA -0.462 61.551 62.100 -0.145 0.000 0.990 165 T CB 1.274 69.946 68.868 -0.327 0.000 0.991 165 T HN 0.612 nan 8.240 nan 0.000 0.440 166 M N 3.937 123.426 119.600 -0.185 0.000 2.129 166 M HA 0.540 5.021 4.480 0.001 0.000 0.348 166 M C -1.761 174.419 176.300 -0.199 0.000 1.116 166 M CA -0.542 54.697 55.300 -0.101 0.000 1.022 166 M CB 0.816 33.380 32.600 -0.061 0.000 1.599 166 M HN 0.615 nan 8.290 nan 0.000 0.449 167 W N 4.103 125.417 121.300 0.023 0.000 2.627 167 W HA 0.499 5.160 4.660 0.001 0.000 0.339 167 W C -0.584 175.966 176.519 0.053 0.000 1.058 167 W CA -0.738 56.622 57.345 0.024 0.000 1.223 167 W CB 0.808 30.256 29.460 -0.020 0.000 1.389 167 W HN 0.443 nan 8.180 nan 0.000 0.541 168 K N 3.237 123.792 120.400 0.258 0.000 2.253 168 K HA 0.437 4.757 4.320 0.001 0.000 0.277 168 K C -0.659 175.857 176.600 -0.141 0.000 1.053 168 K CA -0.458 55.810 56.287 -0.032 0.000 0.892 168 K CB 0.421 32.922 32.500 0.001 0.000 1.102 168 K HN 0.589 nan 8.250 nan 0.000 0.469 169 L N 4.584 125.610 121.223 -0.330 0.000 2.477 169 L HA 0.075 4.416 4.340 0.001 0.000 0.272 169 L C 1.183 177.826 176.870 -0.379 0.000 1.157 169 L CA -0.223 54.332 54.840 -0.476 0.000 0.889 169 L CB 0.633 42.213 42.059 -0.799 0.000 1.158 169 L HN 0.779 nan 8.230 nan 0.000 0.473 170 T N -1.643 112.750 114.554 -0.267 0.000 3.332 170 T HA 0.105 4.456 4.350 0.001 0.000 0.246 170 T C 1.173 175.808 174.700 -0.108 0.000 0.943 170 T CA -0.238 61.813 62.100 -0.081 0.000 0.922 170 T CB -0.547 68.356 68.868 0.058 0.000 1.086 170 T HN 0.462 nan 8.240 nan 0.000 0.590 171 Y N 0.589 120.727 120.300 -0.270 0.000 2.256 171 Y HA -0.077 4.474 4.550 0.001 0.000 0.288 171 Y C 2.268 177.973 175.900 -0.325 0.000 1.155 171 Y CA 0.368 58.089 58.100 -0.631 0.000 1.203 171 Y CB -0.384 37.755 38.460 -0.535 0.000 0.980 171 Y HN 0.296 nan 8.280 nan 0.000 0.530 172 L N 0.031 121.285 121.223 0.052 0.000 2.131 172 L HA -0.227 4.113 4.340 0.001 0.000 0.210 172 L C 1.632 178.550 176.870 0.079 0.000 1.092 172 L CA 1.413 56.292 54.840 0.065 0.000 0.759 172 L CB -0.375 41.755 42.059 0.119 0.000 0.903 172 L HN 0.327 nan 8.230 nan 0.000 0.435 173 E N -1.958 118.308 120.200 0.110 0.000 2.489 173 E HA 0.024 4.375 4.350 0.001 0.000 0.193 173 E C 0.182 176.920 176.600 0.230 0.000 1.057 173 E CA -0.188 56.299 56.400 0.146 0.000 0.866 173 E CB 0.064 29.847 29.700 0.138 0.000 0.916 173 E HN 0.543 nan 8.360 nan 0.000 0.500 174 H N 0.946 120.066 119.070 0.083 0.000 2.897 174 H HA -0.034 4.523 4.556 0.001 0.000 0.347 174 H C 1.254 176.615 175.328 0.055 0.000 1.068 174 H CA 0.019 56.111 56.048 0.074 0.000 1.426 174 H CB 1.003 30.812 29.762 0.079 0.000 1.410 174 H HN 0.139 nan 8.280 nan 0.000 0.597 175 Q N 2.654 122.531 119.800 0.127 0.000 2.165 175 Q HA -0.096 4.245 4.340 0.001 0.000 0.197 175 Q C 1.704 177.764 176.000 0.100 0.000 0.952 175 Q CA 0.405 56.261 55.803 0.088 0.000 0.848 175 Q CB 0.222 28.994 28.738 0.057 0.000 0.931 175 Q HN 0.598 nan 8.270 nan 0.000 0.470 176 L N 0.386 121.674 121.223 0.110 0.000 1.973 176 L HA 0.085 4.426 4.340 0.001 0.000 0.208 176 L C 1.003 177.961 176.870 0.147 0.000 1.073 176 L CA 1.835 56.769 54.840 0.156 0.000 0.746 176 L CB 0.059 42.224 42.059 0.178 0.000 0.891 176 L HN 0.372 nan 8.230 nan 0.000 0.433 177 M N 0.696 120.380 119.600 0.140 0.000 2.542 177 M HA 0.320 4.801 4.480 0.001 0.000 0.273 177 M C -2.587 173.740 176.300 0.044 0.000 1.296 177 M CA -1.662 53.688 55.300 0.084 0.000 0.631 177 M CB 0.964 33.602 32.600 0.063 0.000 1.747 177 M HN -0.066 nan 8.290 nan 0.000 0.378 178 P HA 0.184 nan 4.420 nan 0.000 0.282 178 P C -0.593 176.641 177.300 -0.109 0.000 1.286 178 P CA -0.116 62.982 63.100 -0.004 0.000 0.777 178 P CB 1.077 32.806 31.700 0.049 0.000 1.184 179 I N 0.332 120.801 120.570 -0.169 0.000 2.385 179 I HA 0.132 4.302 4.170 0.001 0.000 0.294 179 I C 1.797 177.854 176.117 -0.100 0.000 0.988 179 I CA -0.614 60.550 61.300 -0.226 0.000 1.265 179 I CB 1.204 38.910 38.000 -0.490 0.000 1.388 179 I HN 0.226 nan 8.210 nan 0.000 0.480 180 L N 2.871 124.054 121.223 -0.066 0.000 2.209 180 L HA 0.019 4.360 4.340 0.001 0.000 0.207 180 L C 1.113 177.987 176.870 0.008 0.000 1.094 180 L CA 0.521 55.350 54.840 -0.018 0.000 0.790 180 L CB -0.240 41.812 42.059 -0.012 0.000 0.932 180 L HN 0.645 nan 8.230 nan 0.000 0.447 181 D N 1.165 121.573 120.400 0.013 0.000 2.346 181 D HA -0.064 4.577 4.640 0.001 0.000 0.267 181 D C 0.769 177.130 176.300 0.102 0.000 1.320 181 D CA 0.027 54.063 54.000 0.060 0.000 0.951 181 D CB 1.081 41.931 40.800 0.084 0.000 1.079 181 D HN 0.114 nan 8.370 nan 0.000 0.509 182 Q N 2.759 122.609 119.800 0.083 0.000 2.500 182 Q HA -0.074 4.266 4.340 0.001 0.000 0.213 182 Q C 0.900 176.966 176.000 0.110 0.000 0.974 182 Q CA 0.526 56.385 55.803 0.093 0.000 0.918 182 Q CB -0.213 28.562 28.738 0.062 0.000 0.980 182 Q HN 0.633 nan 8.270 nan 0.000 0.505 183 N N -0.319 118.450 118.700 0.115 0.000 2.322 183 N HA 0.023 4.764 4.740 0.001 0.000 0.194 183 N C -0.489 175.094 175.510 0.122 0.000 1.126 183 N CA -0.354 52.752 53.050 0.094 0.000 0.845 183 N CB 0.223 38.749 38.487 0.065 0.000 0.976 183 N HN 0.047 nan 8.380 nan 0.000 0.475 184 F N 2.147 122.113 119.950 0.027 0.000 2.504 184 F HA 0.318 4.846 4.527 0.002 0.000 0.369 184 F C -0.431 175.378 175.800 0.015 0.000 1.082 184 F CA 0.046 58.065 58.000 0.032 0.000 1.216 184 F CB 0.327 39.352 39.000 0.041 0.000 1.108 184 F HN -0.153 nan 8.300 nan 0.000 0.554 185 I N 5.673 125.730 120.570 -0.854 0.000 2.607 185 I HA 0.352 4.523 4.170 0.001 0.000 0.290 185 I C -1.135 174.457 176.117 -0.874 0.000 1.129 185 I CA -0.643 60.224 61.300 -0.722 0.000 1.042 185 I CB 2.206 40.123 38.000 -0.139 0.000 1.242 185 I HN 0.614 nan 8.210 nan 0.000 0.421 186 E N 4.733 124.339 120.200 -0.990 0.000 2.363 186 E HA 0.533 4.884 4.350 0.001 0.000 0.281 186 E C -2.083 174.113 176.600 -0.673 0.000 0.953 186 E CA -0.571 55.463 56.400 -0.609 0.000 0.778 186 E CB 2.343 31.799 29.700 -0.407 0.000 1.220 186 E HN 0.424 nan 8.360 nan 0.000 0.431 187 Y N 1.173 121.316 120.300 -0.263 0.000 2.536 187 Y HA 0.498 5.049 4.550 0.002 0.000 0.347 187 Y C -0.253 175.547 175.900 -0.166 0.000 1.000 187 Y CA -0.941 57.010 58.100 -0.247 0.000 1.051 187 Y CB 1.998 40.204 38.460 -0.422 0.000 1.259 187 Y HN 0.291 nan 8.280 nan 0.000 0.468 188 K N 1.221 121.689 120.400 0.114 0.000 2.378 188 K HA 0.774 5.094 4.320 0.001 0.000 0.252 188 K C -2.052 174.689 176.600 0.236 0.000 0.931 188 K CA -0.689 55.664 56.287 0.109 0.000 0.794 188 K CB 1.696 34.228 32.500 0.054 0.000 1.181 188 K HN 0.550 nan 8.250 nan 0.000 0.425 189 V N 3.801 123.833 119.914 0.196 0.000 2.378 189 V HA 0.291 4.412 4.120 0.001 0.000 0.288 189 V C -0.176 176.122 176.094 0.340 0.000 1.016 189 V CA -0.695 61.756 62.300 0.252 0.000 0.840 189 V CB 1.300 33.197 31.823 0.123 0.000 0.994 189 V HN 0.980 nan 8.190 nan 0.000 0.431 190 T N 3.068 117.865 114.554 0.405 0.000 2.929 190 T HA 0.748 5.099 4.350 0.001 0.000 0.284 190 T C -0.551 174.373 174.700 0.373 0.000 1.014 190 T CA -0.772 61.539 62.100 0.352 0.000 1.051 190 T CB 1.620 70.710 68.868 0.370 0.000 1.028 190 T HN 0.155 nan 8.240 nan 0.000 0.485 191 L N 3.284 124.678 121.223 0.285 0.000 2.290 191 L HA 0.341 4.681 4.340 0.001 0.000 0.284 191 L C 1.468 178.398 176.870 0.100 0.000 1.078 191 L CA -0.145 54.817 54.840 0.204 0.000 0.815 191 L CB 0.369 42.521 42.059 0.155 0.000 1.162 191 L HN 0.632 nan 8.230 nan 0.000 0.435 192 N N 1.851 120.559 118.700 0.013 0.000 2.120 192 N HA -0.089 4.651 4.740 0.001 0.000 0.188 192 N C -0.200 175.309 175.510 -0.002 0.000 1.024 192 N CA 1.134 54.185 53.050 0.000 0.000 0.852 192 N CB 0.194 38.638 38.487 -0.071 0.000 1.003 192 N HN 0.616 nan 8.380 nan 0.000 0.424 193 E N 0.029 120.211 120.200 -0.031 0.000 2.272 193 E HA 0.136 4.487 4.350 0.001 0.000 0.269 193 E C -1.328 175.270 176.600 -0.004 0.000 0.877 193 E CA -0.492 55.900 56.400 -0.014 0.000 0.755 193 E CB 1.863 31.547 29.700 -0.026 0.000 1.192 193 E HN -0.046 nan 8.360 nan 0.000 0.422 194 D N 3.767 124.177 120.400 0.016 0.000 2.688 194 D HA 0.038 4.678 4.640 0.001 0.000 0.228 194 D C -0.464 175.851 176.300 0.024 0.000 1.116 194 D CA 0.387 54.404 54.000 0.027 0.000 1.023 194 D CB -0.008 40.811 40.800 0.031 0.000 1.100 194 D HN 0.374 nan 8.370 nan 0.000 0.487 195 K N -0.580 119.831 120.400 0.017 0.000 2.213 195 K HA 0.643 4.963 4.320 0.001 0.000 0.254 195 K C -2.788 173.828 176.600 0.027 0.000 1.062 195 K CA -1.283 55.015 56.287 0.020 0.000 0.884 195 K CB 0.491 32.998 32.500 0.010 0.000 1.437 195 K HN -0.218 nan 8.250 nan 0.000 0.464 196 P HA 0.149 nan 4.420 nan 0.000 0.267 196 P C -0.785 176.538 177.300 0.038 0.000 1.209 196 P CA 0.192 63.317 63.100 0.040 0.000 0.763 196 P CB 0.267 31.989 31.700 0.035 0.000 0.816 197 I N 2.488 123.092 120.570 0.057 0.000 2.339 197 I HA 0.104 4.274 4.170 0.001 0.000 0.290 197 I C 1.330 177.500 176.117 0.088 0.000 0.994 197 I CA -0.659 60.677 61.300 0.060 0.000 1.191 197 I CB 1.509 39.537 38.000 0.046 0.000 1.343 197 I HN 0.394 nan 8.210 nan 0.000 0.458 198 S N 2.971 118.705 115.700 0.057 0.000 2.587 198 S HA 0.055 4.526 4.470 0.001 0.000 0.260 198 S C 0.530 175.170 174.600 0.068 0.000 1.353 198 S CA -0.306 57.896 58.200 0.003 0.000 0.995 198 S CB 1.040 64.140 63.200 -0.167 0.000 0.912 198 S HN 0.581 nan 8.310 nan 0.000 0.568 199 D N 0.104 120.552 120.400 0.081 0.000 2.162 199 D HA -0.038 4.603 4.640 0.001 0.000 0.203 199 D C 1.874 178.260 176.300 0.143 0.000 0.967 199 D CA 0.714 54.834 54.000 0.200 0.000 0.840 199 D CB -0.448 40.490 40.800 0.231 0.000 0.972 199 D HN 0.346 nan 8.370 nan 0.000 0.482 200 V N 0.256 120.181 119.914 0.018 0.000 2.490 200 V HA -0.237 3.883 4.120 0.001 0.000 0.250 200 V C 1.461 177.578 176.094 0.037 0.000 1.061 200 V CA 1.941 64.230 62.300 -0.018 0.000 1.064 200 V CB -0.326 31.436 31.823 -0.103 0.000 0.670 200 V HN 0.359 nan 8.190 nan 0.000 0.461 201 H N -1.921 117.179 119.070 0.049 0.000 2.512 201 H HA 0.045 4.602 4.556 0.001 0.000 0.279 201 H C 2.141 177.586 175.328 0.195 0.000 0.999 201 H CA 0.939 57.040 56.048 0.087 0.000 1.283 201 H CB 0.518 30.292 29.762 0.021 0.000 1.421 201 H HN 0.381 nan 8.280 nan 0.000 0.554 202 V N 0.804 120.850 119.914 0.221 0.000 2.535 202 V HA -0.154 3.967 4.120 0.001 0.000 0.246 202 V C 2.307 178.193 176.094 -0.346 0.000 1.045 202 V CA 1.308 63.664 62.300 0.093 0.000 1.058 202 V CB -0.125 31.774 31.823 0.126 0.000 0.689 202 V HN 0.299 nan 8.190 nan 0.000 0.461 203 K N 0.175 120.244 120.400 -0.552 0.000 2.097 203 K HA -0.192 4.128 4.320 0.001 0.000 0.205 203 K C 2.081 178.481 176.600 -0.334 0.000 1.050 203 K CA 1.565 57.365 56.287 -0.811 0.000 0.938 203 K CB -0.010 32.177 32.500 -0.521 0.000 0.718 203 K HN 0.536 nan 8.250 nan 0.000 0.442 204 E N 0.497 120.635 120.200 -0.103 0.000 2.077 204 E HA -0.207 4.144 4.350 0.001 0.000 0.193 204 E C 1.967 178.521 176.600 -0.075 0.000 0.989 204 E CA 1.032 57.439 56.400 0.013 0.000 0.800 204 E CB -0.032 29.783 29.700 0.192 0.000 0.746 204 E HN 0.162 nan 8.360 nan 0.000 0.452 205 L N 0.428 121.587 121.223 -0.106 0.000 2.023 205 L HA -0.125 4.216 4.340 0.001 0.000 0.205 205 L C 2.204 178.800 176.870 -0.457 0.000 1.073 205 L CA 1.323 55.937 54.840 -0.377 0.000 0.745 205 L CB -0.393 41.410 42.059 -0.427 0.000 0.900 205 L HN -0.072 nan 8.230 nan 0.000 0.435 206 V N 0.520 120.197 119.914 -0.396 0.000 2.392 206 V HA -0.325 3.795 4.120 0.001 0.000 0.249 206 V C 2.841 178.798 176.094 -0.228 0.000 1.059 206 V CA 1.689 63.796 62.300 -0.322 0.000 1.051 206 V CB -1.540 30.089 31.823 -0.324 0.000 0.658 206 V HN 0.629 nan 8.190 nan 0.000 0.455 207 A N 0.015 122.701 122.820 -0.224 0.000 1.902 207 A HA -0.250 4.071 4.320 0.001 0.000 0.217 207 A C 2.214 179.732 177.584 -0.110 0.000 1.181 207 A CA 1.990 53.950 52.037 -0.128 0.000 0.623 207 A CB -0.474 18.453 19.000 -0.121 0.000 0.818 207 A HN 0.569 nan 8.150 nan 0.000 0.443 208 E N 0.254 120.306 120.200 -0.246 0.000 2.106 208 E HA -0.101 4.249 4.350 0.001 0.000 0.192 208 E C 1.761 178.279 176.600 -0.136 0.000 0.984 208 E CA 1.146 57.383 56.400 -0.271 0.000 0.806 208 E CB -0.409 28.828 29.700 -0.772 0.000 0.750 208 E HN 0.598 nan 8.360 nan 0.000 0.458 209 L N -0.173 120.931 121.223 -0.197 0.000 2.141 209 L HA -0.059 4.282 4.340 0.001 0.000 0.209 209 L C 2.559 179.429 176.870 -0.000 0.000 1.094 209 L CA 1.139 55.923 54.840 -0.093 0.000 0.763 209 L CB -0.244 41.676 42.059 -0.232 0.000 0.908 209 L HN 0.083 nan 8.230 nan 0.000 0.437 210 R N -1.287 119.214 120.500 0.000 0.000 2.100 210 R HA -0.125 4.215 4.340 0.001 0.000 0.220 210 R C 2.121 178.455 176.300 0.058 0.000 1.091 210 R CA 1.100 57.225 56.100 0.042 0.000 0.986 210 R CB -0.296 30.043 30.300 0.065 0.000 0.888 210 R HN 0.486 nan 8.270 nan 0.000 0.444 211 W N 1.396 122.630 121.300 -0.109 0.000 2.480 211 W HA -0.089 4.571 4.660 0.000 0.000 0.299 211 W C 1.546 177.944 176.519 -0.202 0.000 1.187 211 W CA 1.097 58.365 57.345 -0.128 0.000 1.347 211 W CB 0.219 29.604 29.460 -0.124 0.000 1.121 211 W HN 0.030 nan 8.180 nan 0.000 0.533 212 Q N -0.424 119.244 119.800 -0.221 0.000 2.269 212 Q HA -0.073 4.268 4.340 0.001 0.000 0.201 212 Q C -0.218 175.156 176.000 -1.043 0.000 0.946 212 Q CA 1.292 56.696 55.803 -0.666 0.000 0.877 212 Q CB -0.319 27.987 28.738 -0.720 0.000 0.963 212 Q HN 0.350 nan 8.270 nan 0.000 0.472 213 Y N 0.280 120.439 120.300 -0.235 0.000 2.517 213 Y HA 0.256 4.806 4.550 0.001 0.000 0.330 213 Y C 0.808 176.740 175.900 0.053 0.000 0.917 213 Y CA -0.657 57.343 58.100 -0.166 0.000 1.131 213 Y CB -0.354 37.803 38.460 -0.505 0.000 1.175 213 Y HN 0.141 nan 8.280 nan 0.000 0.620 214 N N 0.903 119.635 118.700 0.054 0.000 2.289 214 N HA -0.182 4.559 4.740 0.001 0.000 0.184 214 N C 0.716 176.305 175.510 0.132 0.000 1.016 214 N CA 1.246 54.328 53.050 0.053 0.000 0.872 214 N CB 0.120 38.569 38.487 -0.065 0.000 0.973 214 N HN 0.408 nan 8.380 nan 0.000 0.433 215 K N -0.534 119.962 120.400 0.161 0.000 2.476 215 K HA 0.156 4.477 4.320 0.001 0.000 0.196 215 K C -0.669 175.861 176.600 -0.117 0.000 1.025 215 K CA -0.039 56.271 56.287 0.039 0.000 1.138 215 K CB 0.062 32.486 32.500 -0.126 0.000 0.860 215 K HN 0.072 nan 8.250 nan 0.000 0.515 216 F N 0.627 120.561 119.950 -0.026 0.000 2.508 216 F HA 0.428 4.955 4.527 0.001 0.000 0.325 216 F C 0.195 175.568 175.800 -0.712 0.000 1.090 216 F CA -1.434 56.367 58.000 -0.331 0.000 0.945 216 F CB 1.363 40.256 39.000 -0.178 0.000 1.156 216 F HN -0.189 nan 8.300 nan 0.000 0.463 217 A N 2.336 124.519 122.820 -1.061 0.000 2.274 217 A HA 0.644 4.965 4.320 0.001 0.000 0.309 217 A C -0.811 176.502 177.584 -0.452 0.000 1.226 217 A CA -0.635 50.743 52.037 -1.098 0.000 0.853 217 A CB 0.397 18.519 19.000 -1.465 0.000 1.146 217 A HN 0.557 nan 8.150 nan 0.000 0.518 218 V N 5.355 125.139 119.914 -0.215 0.000 2.387 218 V HA 0.288 4.409 4.120 0.001 0.000 0.260 218 V C 0.521 176.566 176.094 -0.082 0.000 1.054 218 V CA 0.302 62.526 62.300 -0.128 0.000 0.967 218 V CB -1.020 30.756 31.823 -0.078 0.000 1.036 218 V HN 0.772 nan 8.190 nan 0.000 0.481 219 I N 2.021 122.403 120.570 -0.313 0.000 3.617 219 I HA 0.989 5.159 4.170 0.001 0.000 0.283 219 I C -0.192 175.729 176.117 -0.326 0.000 1.160 219 I CA -0.630 60.243 61.300 -0.711 0.000 1.084 219 I CB 2.582 39.560 38.000 -1.704 0.000 1.365 219 I HN 0.475 nan 8.210 nan 0.000 0.494 220 T N -1.717 112.706 114.554 -0.218 0.000 2.957 220 T HA 0.382 4.733 4.350 0.001 0.000 0.336 220 T C -0.606 174.395 174.700 0.503 0.000 1.462 220 T CA -0.449 61.717 62.100 0.110 0.000 1.073 220 T CB 1.004 69.952 68.868 0.132 0.000 1.319 220 T HN 0.796 nan 8.240 nan 0.000 0.485 221 H N 1.880 121.057 119.070 0.179 0.000 2.529 221 H HA 0.309 4.865 4.556 0.001 0.000 0.277 221 H C 1.700 176.947 175.328 -0.136 0.000 1.004 221 H CA 0.046 56.254 56.048 0.266 0.000 1.167 221 H CB 0.415 30.310 29.762 0.223 0.000 1.445 221 H HN 1.023 nan 8.280 nan 0.000 0.554 222 G N 1.803 110.384 108.800 -0.366 0.000 2.148 222 G HA2 -0.323 3.638 3.960 0.001 0.000 0.254 222 G HA3 -0.323 3.638 3.960 0.001 0.000 0.254 222 G C 0.767 175.367 174.900 -0.500 0.000 0.981 222 G CA 0.257 44.722 45.100 -1.058 0.000 0.670 222 G HN 0.404 nan 8.290 nan 0.000 0.528 223 K N -0.165 120.105 120.400 -0.216 0.000 2.437 223 K HA 0.468 4.788 4.320 0.001 0.000 0.205 223 K C 1.612 178.161 176.600 -0.085 0.000 1.026 223 K CA 0.321 56.543 56.287 -0.109 0.000 1.153 223 K CB 0.566 33.052 32.500 -0.025 0.000 0.863 223 K HN 1.203 nan 8.250 nan 0.000 0.502 224 G N 0.542 109.264 108.800 -0.129 0.000 2.163 224 G HA2 -0.178 3.782 3.960 0.001 0.000 0.213 224 G HA3 -0.178 3.782 3.960 0.001 0.000 0.213 224 G C -0.100 174.724 174.900 -0.127 0.000 0.991 224 G CA -0.154 44.885 45.100 -0.102 0.000 0.653 224 G HN 0.451 nan 8.290 nan 0.000 0.518 225 A N -0.738 121.977 122.820 -0.174 0.000 2.498 225 A HA 0.824 5.145 4.320 0.001 0.000 0.298 225 A C -0.704 176.721 177.584 -0.266 0.000 1.075 225 A CA -0.825 51.116 52.037 -0.160 0.000 0.714 225 A CB 1.053 20.043 19.000 -0.018 0.000 1.299 225 A HN 0.693 nan 8.150 nan 0.000 0.407 226 Y N 0.218 120.510 120.300 -0.013 0.000 2.304 226 Y HA 0.593 5.143 4.550 0.001 0.000 0.327 226 Y C 0.794 176.611 175.900 -0.137 0.000 1.209 226 Y CA 0.262 58.313 58.100 -0.081 0.000 1.299 226 Y CB 1.010 39.398 38.460 -0.120 0.000 1.249 226 Y HN 0.695 nan 8.280 nan 0.000 0.519 227 R N 2.750 123.207 120.500 -0.072 0.000 2.439 227 R HA 0.462 4.803 4.340 0.001 0.000 0.310 227 R C -1.842 174.331 176.300 -0.211 0.000 0.955 227 R CA -0.388 55.600 56.100 -0.187 0.000 0.853 227 R CB 0.458 30.535 30.300 -0.372 0.000 1.171 227 R HN 0.528 nan 8.270 nan 0.000 0.449 228 I N 6.805 127.285 120.570 -0.150 0.000 2.287 228 I HA 0.257 4.428 4.170 0.001 0.000 0.290 228 I C -0.006 176.118 176.117 0.012 0.000 1.069 228 I CA -0.598 60.619 61.300 -0.139 0.000 1.237 228 I CB 0.523 38.366 38.000 -0.262 0.000 1.418 228 I HN 0.401 nan 8.210 nan 0.000 0.481 229 V N 3.683 123.560 119.914 -0.062 0.000 3.001 229 V HA 0.596 4.717 4.120 0.001 0.000 0.314 229 V C 0.075 176.046 176.094 -0.204 0.000 1.099 229 V CA -1.247 61.028 62.300 -0.042 0.000 0.989 229 V CB 2.130 33.804 31.823 -0.249 0.000 1.040 229 V HN 0.573 nan 8.190 nan 0.000 0.434 230 K N 1.740 121.959 120.400 -0.301 0.000 2.448 230 K HA 0.161 4.482 4.320 0.001 0.000 0.278 230 K C 0.363 176.744 176.600 -0.365 0.000 1.009 230 K CA 0.333 56.307 56.287 -0.522 0.000 0.995 230 K CB 0.415 32.692 32.500 -0.371 0.000 0.917 230 K HN 0.779 nan 8.250 nan 0.000 0.481 231 Y N 0.813 120.905 120.300 -0.347 0.000 2.256 231 Y HA -0.232 4.319 4.550 0.001 0.000 0.288 231 Y C 2.325 178.127 175.900 -0.162 0.000 1.155 231 Y CA 1.648 59.568 58.100 -0.301 0.000 1.203 231 Y CB -0.001 38.246 38.460 -0.354 0.000 0.980 231 Y HN 0.608 nan 8.280 nan 0.000 0.530 232 S N -2.005 113.697 115.700 0.003 0.000 2.881 232 S HA 0.036 4.507 4.470 0.001 0.000 0.228 232 S C 0.956 175.580 174.600 0.040 0.000 0.965 232 S CA 0.660 58.874 58.200 0.023 0.000 0.998 232 S CB -0.238 62.962 63.200 -0.001 0.000 0.795 232 S HN 0.225 nan 8.310 nan 0.000 0.518 233 S N -0.648 115.078 115.700 0.043 0.000 2.820 233 S HA 0.189 4.660 4.470 0.001 0.000 0.265 233 S C 1.269 176.001 174.600 0.222 0.000 1.043 233 S CA 0.001 58.279 58.200 0.129 0.000 1.245 233 S CB 0.409 63.702 63.200 0.155 0.000 1.187 233 S HN 0.358 nan 8.310 nan 0.000 0.673 234 V N 2.427 122.413 119.914 0.120 0.000 2.407 234 V HA -0.202 3.918 4.120 0.001 0.000 0.248 234 V C 2.775 179.000 176.094 0.218 0.000 1.055 234 V CA 2.086 64.486 62.300 0.165 0.000 1.049 234 V CB -1.230 30.701 31.823 0.178 0.000 0.662 234 V HN 0.566 nan 8.190 nan 0.000 0.455 235 A N 1.281 124.172 122.820 0.119 0.000 1.859 235 A HA -0.312 4.009 4.320 0.001 0.000 0.217 235 A C 2.031 179.685 177.584 0.117 0.000 1.198 235 A CA 2.613 54.699 52.037 0.082 0.000 0.629 235 A CB -0.979 18.097 19.000 0.128 0.000 0.830 235 A HN 0.642 nan 8.150 nan 0.000 0.446 236 N N -0.560 118.214 118.700 0.123 0.000 2.149 236 N HA -0.159 4.582 4.740 0.001 0.000 0.188 236 N C 1.634 177.186 175.510 0.070 0.000 1.019 236 N CA 1.595 54.688 53.050 0.072 0.000 0.857 236 N CB -0.483 38.015 38.487 0.018 0.000 0.997 236 N HN 0.645 nan 8.380 nan 0.000 0.426 237 H N 0.068 119.241 119.070 0.172 0.000 2.357 237 H HA 0.109 4.666 4.556 0.001 0.000 0.301 237 H C 2.028 177.582 175.328 0.377 0.000 1.082 237 H CA 1.322 57.525 56.048 0.257 0.000 1.342 237 H CB -0.206 29.696 29.762 0.233 0.000 1.389 237 H HN 0.292 nan 8.280 nan 0.000 0.511 238 A N 1.250 124.308 122.820 0.397 0.000 1.908 238 A HA -0.182 4.139 4.320 0.001 0.000 0.218 238 A C 2.052 179.770 177.584 0.223 0.000 1.181 238 A CA 1.893 53.943 52.037 0.021 0.000 0.627 238 A CB -0.238 18.368 19.000 -0.656 0.000 0.818 238 A HN 0.312 nan 8.150 nan 0.000 0.445 239 D N -0.387 120.117 120.400 0.173 0.000 2.084 239 D HA -0.122 4.519 4.640 0.001 0.000 0.196 239 D C 2.220 178.659 176.300 0.232 0.000 0.985 239 D CA 1.200 55.320 54.000 0.200 0.000 0.826 239 D CB -0.417 40.461 40.800 0.130 0.000 0.978 239 D HN 0.432 nan 8.370 nan 0.000 0.456 240 R N 0.694 121.293 120.500 0.166 0.000 2.096 240 R HA -0.091 4.250 4.340 0.001 0.000 0.235 240 R C 2.476 178.870 176.300 0.157 0.000 1.127 240 R CA 1.270 57.440 56.100 0.117 0.000 0.968 240 R CB -0.573 29.740 30.300 0.022 0.000 0.861 240 R HN 0.274 nan 8.270 nan 0.000 0.440 241 V N -2.093 117.969 119.914 0.247 0.000 2.548 241 V HA -0.179 3.942 4.120 0.001 0.000 0.249 241 V C 1.998 178.280 176.094 0.313 0.000 1.055 241 V CA 1.180 63.664 62.300 0.306 0.000 1.065 241 V CB -0.898 31.227 31.823 0.503 0.000 0.681 241 V HN 0.118 nan 8.190 nan 0.000 0.462 242 Y N 2.077 122.514 120.300 0.228 0.000 2.130 242 Y HA 0.072 4.623 4.550 0.001 0.000 0.287 242 Y C 2.757 178.764 175.900 0.180 0.000 1.124 242 Y CA 1.849 60.057 58.100 0.180 0.000 1.118 242 Y CB -0.925 37.657 38.460 0.203 0.000 0.994 242 Y HN 0.262 nan 8.280 nan 0.000 0.497 243 A N -0.662 122.287 122.820 0.215 0.000 1.927 243 A HA -0.299 4.022 4.320 0.001 0.000 0.220 243 A C 2.234 179.842 177.584 0.041 0.000 1.185 243 A CA 2.728 54.827 52.037 0.103 0.000 0.639 243 A CB -1.452 17.623 19.000 0.125 0.000 0.820 243 A HN 0.545 nan 8.150 nan 0.000 0.451 244 T N -1.293 113.316 114.554 0.092 0.000 2.737 244 T HA -0.102 4.249 4.350 0.001 0.000 0.265 244 T C 1.614 176.368 174.700 0.089 0.000 1.038 244 T CA 1.471 63.628 62.100 0.095 0.000 1.144 244 T CB -0.377 68.580 68.868 0.147 0.000 0.866 244 T HN 0.442 nan 8.240 nan 0.000 0.434 245 F N 2.420 122.320 119.950 -0.084 0.000 2.134 245 F HA -0.064 4.464 4.527 0.002 0.000 0.299 245 F C 2.079 177.749 175.800 -0.217 0.000 1.097 245 F CA 1.112 59.022 58.000 -0.150 0.000 1.264 245 F CB -0.211 38.629 39.000 -0.265 0.000 1.001 245 F HN -0.121 nan 8.300 nan 0.000 0.479 246 K N 0.201 120.456 120.400 -0.243 0.000 2.362 246 K HA -0.074 4.246 4.320 0.001 0.000 0.202 246 K C 1.186 177.662 176.600 -0.207 0.000 1.045 246 K CA 0.856 56.973 56.287 -0.283 0.000 0.936 246 K CB -0.954 31.409 32.500 -0.228 0.000 0.747 246 K HN 0.133 nan 8.250 nan 0.000 0.467 247 S N 2.430 118.035 115.700 -0.159 0.000 3.864 247 S HA 0.011 4.482 4.470 0.001 0.000 0.202 247 S C 0.231 174.742 174.600 -0.148 0.000 1.402 247 S CA -0.386 57.746 58.200 -0.114 0.000 1.072 247 S CB -0.664 62.501 63.200 -0.057 0.000 1.383 247 S HN 0.185 nan 8.310 nan 0.000 0.458 248 N N 1.944 120.527 118.700 -0.195 0.000 2.401 248 N HA 0.418 5.158 4.740 0.001 0.000 0.255 248 N C -0.587 174.854 175.510 -0.115 0.000 1.110 248 N CA 0.173 53.109 53.050 -0.190 0.000 0.949 248 N CB 0.578 38.924 38.487 -0.235 0.000 1.110 248 N HN 0.144 nan 8.380 nan 0.000 0.490 256 D N 1.972 122.456 120.400 0.141 0.000 2.433 256 D HA 0.537 5.178 4.640 0.001 0.000 0.236 256 D C -1.274 175.184 176.300 0.263 0.000 1.026 256 D CA -0.135 53.971 54.000 0.178 0.000 0.884 256 D CB 1.953 42.813 40.800 0.100 0.000 1.384 256 D HN 0.297 nan 8.370 nan 0.000 0.477 257 F N 2.159 122.178 119.950 0.114 0.000 2.561 257 F HA 0.307 4.834 4.527 0.001 0.000 0.313 257 F C -0.646 175.185 175.800 0.053 0.000 1.126 257 F CA -0.836 57.215 58.000 0.085 0.000 0.918 257 F CB 1.550 40.571 39.000 0.033 0.000 1.199 257 F HN 0.088 nan 8.300 nan 0.000 0.444 258 N N 6.487 125.057 118.700 -0.217 0.000 2.546 258 N HA 0.254 4.994 4.740 0.001 0.000 0.238 258 N C 0.544 176.090 175.510 0.059 0.000 0.984 258 N CA -0.185 52.843 53.050 -0.036 0.000 0.935 258 N CB 1.016 39.447 38.487 -0.094 0.000 1.122 258 N HN 0.843 nan 8.380 nan 0.000 0.510 259 L N 3.196 124.589 121.223 0.284 0.000 2.265 259 L HA 0.025 4.365 4.340 0.001 0.000 0.215 259 L C 0.891 178.012 176.870 0.419 0.000 1.117 259 L CA 0.439 55.511 54.840 0.386 0.000 0.782 259 L CB -0.421 41.769 42.059 0.217 0.000 0.914 259 L HN 0.570 nan 8.230 nan 0.000 0.441 260 L N -1.046 120.335 121.223 0.263 0.000 0.649 260 L HA -0.258 4.083 4.340 0.001 0.000 0.356 260 L C 0.293 177.371 176.870 0.347 0.000 1.024 260 L CA 0.082 55.053 54.840 0.218 0.000 1.223 260 L CB -0.361 41.703 42.059 0.009 0.000 0.103 260 L HN 0.188 nan 8.230 nan 0.000 0.101 261 D N 0.988 121.606 120.400 0.363 0.000 2.502 261 D HA -0.056 4.584 4.640 0.001 0.000 0.249 261 D C 0.751 177.144 176.300 0.156 0.000 1.188 261 D CA 0.610 54.778 54.000 0.281 0.000 0.890 261 D CB 1.014 42.005 40.800 0.319 0.000 1.140 261 D HN 0.513 nan 8.370 nan 0.000 0.505 262 Q N 3.632 123.387 119.800 -0.074 0.000 2.436 262 Q HA -0.095 4.245 4.340 0.001 0.000 0.209 262 Q C 1.187 177.064 176.000 -0.206 0.000 0.965 262 Q CA 0.700 56.209 55.803 -0.491 0.000 0.910 262 Q CB 0.298 28.542 28.738 -0.823 0.000 0.980 262 Q HN 0.427 nan 8.270 nan 0.000 0.491 263 R N -0.800 119.691 120.500 -0.014 0.000 2.297 263 R HA 0.158 4.499 4.340 0.001 0.000 0.197 263 R C 1.462 177.823 176.300 0.102 0.000 0.943 263 R CA 0.347 56.496 56.100 0.081 0.000 1.038 263 R CB 0.457 30.884 30.300 0.212 0.000 0.957 263 R HN 0.315 nan 8.270 nan 0.000 0.484 264 I N -0.060 120.539 120.570 0.049 0.000 3.194 264 I HA 0.055 4.225 4.170 0.001 0.000 0.271 264 I C 0.569 176.710 176.117 0.040 0.000 1.150 264 I CA -0.161 61.108 61.300 -0.051 0.000 1.440 264 I CB 0.263 38.084 38.000 -0.298 0.000 1.276 264 I HN -0.069 nan 8.210 nan 0.000 0.457 265 I N 1.885 122.565 120.570 0.183 0.000 2.775 265 I HA -0.176 3.994 4.170 0.001 0.000 0.290 265 I C 0.100 176.433 176.117 0.361 0.000 1.203 265 I CA 0.198 61.698 61.300 0.334 0.000 1.433 265 I CB -0.223 38.090 38.000 0.522 0.000 1.354 265 I HN 0.271 nan 8.210 nan 0.000 0.579 266 W N 6.844 128.262 121.300 0.197 0.000 2.314 266 W HA -0.054 4.606 4.660 0.000 0.000 0.339 266 W C 1.595 178.279 176.519 0.275 0.000 1.293 266 W CA 0.055 57.526 57.345 0.211 0.000 1.288 266 W CB 0.212 29.802 29.460 0.217 0.000 1.186 266 W HN 0.683 nan 8.180 nan 0.000 0.566 267 Q N 3.637 123.471 119.800 0.057 0.000 2.047 267 Q HA -0.366 3.975 4.340 0.001 0.000 0.211 267 Q C 1.811 177.622 176.000 -0.314 0.000 1.005 267 Q CA 2.738 58.468 55.803 -0.120 0.000 0.866 267 Q CB -0.335 28.345 28.738 -0.097 0.000 0.938 267 Q HN 0.768 nan 8.270 nan 0.000 0.414 268 N N -0.519 117.597 118.700 -0.973 0.000 2.149 268 N HA -0.202 4.539 4.740 0.001 0.000 0.188 268 N C 1.560 176.864 175.510 -0.343 0.000 1.019 268 N CA 1.105 53.656 53.050 -0.832 0.000 0.857 268 N CB -0.374 37.222 38.487 -1.485 0.000 0.997 268 N HN 0.502 nan 8.380 nan 0.000 0.426 269 W N 1.473 122.601 121.300 -0.287 0.000 2.358 269 W HA -0.209 4.451 4.660 0.000 0.000 0.303 269 W C 1.819 178.477 176.519 0.232 0.000 1.208 269 W CA 0.867 58.312 57.345 0.167 0.000 1.274 269 W CB -0.459 29.223 29.460 0.371 0.000 1.138 269 W HN 0.087 nan 8.180 nan 0.000 0.515 270 Y N 1.354 121.750 120.300 0.161 0.000 2.181 270 Y HA -0.205 4.346 4.550 0.001 0.000 0.288 270 Y C 2.623 178.473 175.900 -0.083 0.000 1.146 270 Y CA 2.875 61.019 58.100 0.072 0.000 1.164 270 Y CB -0.960 37.565 38.460 0.107 0.000 0.982 270 Y HN -0.040 nan 8.280 nan 0.000 0.515 271 A N -0.167 122.651 122.820 -0.003 0.000 1.858 271 A HA -0.229 4.091 4.320 0.001 0.000 0.216 271 A C 2.176 179.635 177.584 -0.209 0.000 1.190 271 A CA 1.579 53.553 52.037 -0.105 0.000 0.617 271 A CB -1.623 17.335 19.000 -0.069 0.000 0.827 271 A HN 0.594 nan 8.150 nan 0.000 0.443 272 F N 2.397 122.146 119.950 -0.335 0.000 2.120 272 F HA -0.260 4.267 4.527 0.001 0.000 0.300 272 F C 2.523 178.004 175.800 -0.531 0.000 1.095 272 F CA 2.723 60.474 58.000 -0.415 0.000 1.249 272 F CB -0.868 37.840 39.000 -0.487 0.000 0.995 272 F HN 0.327 nan 8.300 nan 0.000 0.480 273 T N -2.929 111.046 114.554 -0.964 0.000 2.857 273 T HA -0.099 4.252 4.350 0.001 0.000 0.266 273 T C 2.147 176.319 174.700 -0.881 0.000 1.048 273 T CA 1.303 62.731 62.100 -1.120 0.000 1.139 273 T CB -0.850 67.544 68.868 -0.790 0.000 0.874 273 T HN 0.275 nan 8.240 nan 0.000 0.455 274 S N 1.208 116.514 115.700 -0.658 0.000 2.402 274 S HA -0.027 4.443 4.470 0.001 0.000 0.229 274 S C 2.339 176.688 174.600 -0.418 0.000 1.021 274 S CA 1.018 58.910 58.200 -0.514 0.000 0.974 274 S CB -0.570 62.362 63.200 -0.448 0.000 0.800 274 S HN 0.611 nan 8.310 nan 0.000 0.484 275 S N 1.040 116.490 115.700 -0.417 0.000 2.382 275 S HA -0.019 4.452 4.470 0.001 0.000 0.228 275 S C 1.859 176.248 174.600 -0.351 0.000 1.027 275 S CA 1.132 59.145 58.200 -0.312 0.000 0.991 275 S CB -0.288 62.751 63.200 -0.268 0.000 0.823 275 S HN 0.553 nan 8.310 nan 0.000 0.469 276 M N 0.599 119.850 119.600 -0.580 0.000 2.156 276 M HA 0.005 4.486 4.480 0.001 0.000 0.264 276 M C 1.778 177.690 176.300 -0.647 0.000 1.067 276 M CA 1.467 56.392 55.300 -0.625 0.000 1.131 276 M CB -0.179 31.803 32.600 -1.029 0.000 1.368 276 M HN 0.130 nan 8.290 nan 0.000 0.416 277 K N 0.004 119.989 120.400 -0.690 0.000 2.442 277 K HA -0.139 4.182 4.320 0.001 0.000 0.198 277 K C 1.534 178.050 176.600 -0.139 0.000 1.042 277 K CA 0.939 56.971 56.287 -0.425 0.000 0.958 277 K CB -0.018 32.264 32.500 -0.363 0.000 0.766 277 K HN 0.595 nan 8.250 nan 0.000 0.474 278 Q N -0.975 118.731 119.800 -0.156 0.000 2.392 278 Q HA 0.054 4.395 4.340 0.001 0.000 0.203 278 Q C 0.867 176.858 176.000 -0.015 0.000 0.917 278 Q CA 0.416 56.175 55.803 -0.073 0.000 0.939 278 Q CB 0.918 29.598 28.738 -0.096 0.000 1.063 278 Q HN 0.484 nan 8.270 nan 0.000 0.516 279 G N 0.605 109.420 108.800 0.025 0.000 2.195 279 G HA2 -0.212 3.748 3.960 0.001 0.000 0.224 279 G HA3 -0.212 3.748 3.960 0.001 0.000 0.224 279 G C 0.141 175.087 174.900 0.076 0.000 0.990 279 G CA -0.213 44.939 45.100 0.086 0.000 0.639 279 G HN 0.230 nan 8.290 nan 0.000 0.514 280 N N 1.163 119.880 118.700 0.029 0.000 2.202 280 N HA 0.292 5.033 4.740 0.001 0.000 0.218 280 N C 1.249 176.834 175.510 0.126 0.000 1.328 280 N CA 1.169 54.240 53.050 0.035 0.000 0.884 280 N CB 0.122 38.590 38.487 -0.033 0.000 1.106 280 N HN 0.717 nan 8.380 nan 0.000 0.439 281 T N -2.039 112.562 114.554 0.079 0.000 2.770 281 T HA 0.158 4.508 4.350 0.001 0.000 0.281 281 T C 1.413 176.066 174.700 -0.078 0.000 0.981 281 T CA -0.565 61.598 62.100 0.105 0.000 0.955 281 T CB 0.552 69.446 68.868 0.042 0.000 1.060 281 T HN 0.283 nan 8.240 nan 0.000 0.531 282 L N 0.442 121.532 121.223 -0.221 0.000 2.007 282 L HA 0.097 4.438 4.340 0.001 0.000 0.205 282 L C 2.324 179.049 176.870 -0.242 0.000 1.073 282 L CA 1.865 56.340 54.840 -0.609 0.000 0.744 282 L CB -1.154 40.644 42.059 -0.436 0.000 0.898 282 L HN 0.754 nan 8.230 nan 0.000 0.435 283 D N -0.617 119.719 120.400 -0.106 0.000 2.133 283 D HA -0.190 4.451 4.640 0.001 0.000 0.195 283 D C 2.276 178.560 176.300 -0.027 0.000 0.997 283 D CA 1.811 55.785 54.000 -0.044 0.000 0.840 283 D CB -0.116 40.668 40.800 -0.027 0.000 0.947 283 D HN 0.288 nan 8.370 nan 0.000 0.452 284 V N 0.810 120.701 119.914 -0.039 0.000 2.332 284 V HA -0.283 3.837 4.120 0.001 0.000 0.248 284 V C 2.727 178.808 176.094 -0.022 0.000 1.055 284 V CA 1.319 63.603 62.300 -0.027 0.000 1.038 284 V CB -0.495 31.309 31.823 -0.032 0.000 0.651 284 V HN 0.300 nan 8.190 nan 0.000 0.450 285 C N -0.448 118.822 119.300 -0.050 0.000 2.541 285 C HA -0.086 4.375 4.460 0.001 0.000 0.282 285 C C 2.802 177.904 174.990 0.185 0.000 1.263 285 C CA 0.547 59.572 59.018 0.011 0.000 1.709 285 C CB -0.907 26.763 27.740 -0.116 0.000 2.097 285 C HN 0.476 nan 8.230 nan 0.000 0.480 286 K N 0.629 121.125 120.400 0.161 0.000 2.107 286 K HA -0.245 4.076 4.320 0.001 0.000 0.211 286 K C 2.007 178.789 176.600 0.302 0.000 1.049 286 K CA 1.618 58.011 56.287 0.176 0.000 0.927 286 K CB -0.493 32.110 32.500 0.173 0.000 0.714 286 K HN 0.454 nan 8.250 nan 0.000 0.452 287 R N 0.866 121.483 120.500 0.195 0.000 2.096 287 R HA -0.079 4.262 4.340 0.001 0.000 0.240 287 R C 2.489 178.899 176.300 0.184 0.000 1.139 287 R CA 1.245 57.455 56.100 0.183 0.000 0.952 287 R CB -0.416 29.925 30.300 0.068 0.000 0.854 287 R HN 0.129 nan 8.270 nan 0.000 0.436 288 L N -0.020 121.262 121.223 0.099 0.000 2.081 288 L HA -0.229 4.112 4.340 0.001 0.000 0.212 288 L C 2.203 179.071 176.870 -0.004 0.000 1.080 288 L CA 0.827 55.690 54.840 0.038 0.000 0.754 288 L CB -0.370 41.690 42.059 0.002 0.000 0.893 288 L HN 0.253 nan 8.230 nan 0.000 0.433 289 L N -1.365 119.846 121.223 -0.020 0.000 2.191 289 L HA -0.170 4.171 4.340 0.001 0.000 0.212 289 L C 1.875 178.593 176.870 -0.253 0.000 1.103 289 L CA 1.748 56.456 54.840 -0.219 0.000 0.769 289 L CB -0.279 41.555 42.059 -0.376 0.000 0.908 289 L HN 0.060 nan 8.230 nan 0.000 0.438 290 F N -1.130 118.832 119.950 0.020 0.000 2.446 290 F HA 0.096 4.624 4.527 0.001 0.000 0.292 290 F C 1.356 177.185 175.800 0.048 0.000 1.096 290 F CA -0.223 57.813 58.000 0.060 0.000 1.438 290 F CB -0.469 38.557 39.000 0.045 0.000 1.107 290 F HN 0.085 nan 8.300 nan 0.000 0.546 291 Q N 2.373 122.289 119.800 0.193 0.000 2.337 291 Q HA 0.063 4.404 4.340 0.001 0.000 0.270 291 Q C -0.467 175.578 176.000 0.074 0.000 1.002 291 Q CA -0.203 55.668 55.803 0.113 0.000 0.888 291 Q CB 0.283 29.065 28.738 0.072 0.000 1.222 291 Q HN 0.273 nan 8.270 nan 0.000 0.400 292 K N 4.044 124.491 120.400 0.077 0.000 2.408 292 K HA 0.089 4.410 4.320 0.001 0.000 0.231 292 K C -0.033 176.593 176.600 0.043 0.000 1.261 292 K CA 0.033 56.362 56.287 0.070 0.000 1.193 292 K CB -0.466 32.074 32.500 0.068 0.000 1.431 292 K HN 0.573 nan 8.250 nan 0.000 0.243 293 M N 1.888 121.500 119.600 0.019 0.000 2.207 293 M HA -0.150 4.330 4.480 0.001 0.000 0.296 293 M C 0.685 176.996 176.300 0.019 0.000 1.012 293 M CA 0.736 56.039 55.300 0.006 0.000 1.088 293 M CB -0.063 32.521 32.600 -0.026 0.000 1.407 293 M HN 0.351 nan 8.290 nan 0.000 0.425 294 K N 2.284 122.693 120.400 0.015 0.000 2.412 294 K HA 0.224 4.544 4.320 0.001 0.000 0.284 294 K C -2.427 174.187 176.600 0.024 0.000 1.046 294 K CA -1.359 54.940 56.287 0.019 0.000 0.999 294 K CB -0.318 32.191 32.500 0.015 0.000 0.941 294 K HN 0.286 nan 8.250 nan 0.000 0.474 295 P HA -0.088 nan 4.420 nan 0.000 0.256 295 P C -0.592 176.727 177.300 0.031 0.000 1.189 295 P CA 0.395 63.519 63.100 0.040 0.000 0.808 295 P CB 0.447 32.171 31.700 0.041 0.000 0.793 296 E N 2.616 122.835 120.200 0.032 0.000 2.422 296 E HA -0.027 4.324 4.350 0.001 0.000 0.260 296 E C 0.501 177.110 176.600 0.016 0.000 1.108 296 E CA -0.159 56.253 56.400 0.020 0.000 0.943 296 E CB 0.675 30.386 29.700 0.018 0.000 0.961 296 E HN 0.389 nan 8.360 nan 0.000 0.443 297 K N 3.069 123.469 120.400 0.001 0.000 2.307 297 K HA -0.098 4.223 4.320 0.001 0.000 0.285 297 K C 0.282 176.871 176.600 -0.019 0.000 1.073 297 K CA -0.126 56.155 56.287 -0.010 0.000 0.996 297 K CB -0.016 32.470 32.500 -0.022 0.000 0.994 297 K HN 0.289 nan 8.250 nan 0.000 0.452 298 N N 6.249 124.949 118.700 -0.001 0.000 2.236 298 N HA -0.084 4.657 4.740 0.001 0.000 0.274 298 N C -1.397 174.080 175.510 -0.055 0.000 1.339 298 N CA -0.820 52.235 53.050 0.008 0.000 0.845 298 N CB 0.967 39.474 38.487 0.033 0.000 1.091 298 N HN 0.514 nan 8.380 nan 0.000 0.489 299 P HA -0.071 nan 4.420 nan 0.000 0.215 299 P C -0.267 176.693 177.300 -0.567 0.000 1.157 299 P CA 1.236 64.101 63.100 -0.392 0.000 0.859 299 P CB 0.070 31.485 31.700 -0.474 0.000 0.786 300 F N 0.844 120.798 119.950 0.008 0.000 2.363 300 F HA 0.402 4.932 4.527 0.004 0.000 0.366 300 F C 0.894 176.698 175.800 0.007 0.000 1.083 300 F CA -1.152 56.852 58.000 0.006 0.000 1.176 300 F CB 0.879 39.881 39.000 0.004 0.000 1.432 300 F HN -0.235 nan 8.300 nan 0.000 0.482 301 K N 1.076 121.542 120.400 0.109 0.000 2.185 301 K HA 0.559 4.880 4.320 0.001 0.000 0.271 301 K C 1.192 177.837 176.600 0.076 0.000 1.013 301 K CA 0.645 56.979 56.287 0.078 0.000 0.943 301 K CB 1.040 33.562 32.500 0.037 0.000 0.998 301 K HN 0.756 nan 8.250 nan 0.000 0.468 302 G N 2.635 111.471 108.800 0.060 0.000 2.241 302 G HA2 -0.299 3.662 3.960 0.001 0.000 0.244 302 G HA3 -0.299 3.662 3.960 0.001 0.000 0.244 302 G C 0.893 175.812 174.900 0.033 0.000 0.998 302 G CA 0.349 45.474 45.100 0.041 0.000 0.621 302 G HN 0.602 nan 8.290 nan 0.000 0.519 303 L N 0.868 122.122 121.223 0.051 0.000 2.034 303 L HA -0.225 4.115 4.340 0.001 0.000 0.217 303 L C 2.990 179.861 176.870 0.001 0.000 1.077 303 L CA 2.494 57.347 54.840 0.021 0.000 0.769 303 L CB -0.894 41.185 42.059 0.032 0.000 0.890 303 L HN 0.506 nan 8.230 nan 0.000 0.435 304 S N -0.721 115.009 115.700 0.049 0.000 2.351 304 S HA -0.226 4.244 4.470 0.001 0.000 0.220 304 S C 1.962 176.575 174.600 0.022 0.000 1.035 304 S CA 2.259 60.517 58.200 0.096 0.000 1.031 304 S CB -0.338 62.944 63.200 0.136 0.000 0.928 304 S HN 0.489 nan 8.310 nan 0.000 0.433 305 T N 2.204 116.768 114.554 0.016 0.000 2.699 305 T HA -0.124 4.227 4.350 0.001 0.000 0.268 305 T C 1.483 176.132 174.700 -0.084 0.000 1.036 305 T CA 1.588 63.678 62.100 -0.017 0.000 1.147 305 T CB -0.704 68.164 68.868 -0.000 0.000 0.862 305 T HN 0.472 nan 8.240 nan 0.000 0.446 306 D N 0.776 121.123 120.400 -0.089 0.000 2.078 306 D HA -0.101 4.540 4.640 0.001 0.000 0.193 306 D C 2.406 178.574 176.300 -0.220 0.000 0.990 306 D CA 1.139 55.068 54.000 -0.119 0.000 0.827 306 D CB -0.279 40.469 40.800 -0.085 0.000 0.975 306 D HN 0.120 nan 8.370 nan 0.000 0.451 307 R N 1.907 122.218 120.500 -0.314 0.000 2.103 307 R HA -0.147 4.194 4.340 0.001 0.000 0.242 307 R C 1.969 177.805 176.300 -0.774 0.000 1.142 307 R CA 1.676 57.434 56.100 -0.571 0.000 0.960 307 R CB -0.576 29.264 30.300 -0.768 0.000 0.858 307 R HN 0.092 nan 8.270 nan 0.000 0.439 308 K N -0.781 119.183 120.400 -0.726 0.000 2.032 308 K HA -0.141 4.180 4.320 0.001 0.000 0.209 308 K C 1.921 178.361 176.600 -0.266 0.000 1.048 308 K CA 1.806 57.772 56.287 -0.536 0.000 0.927 308 K CB -0.076 32.339 32.500 -0.142 0.000 0.712 308 K HN 0.153 nan 8.250 nan 0.000 0.441 309 M N 1.317 120.801 119.600 -0.193 0.000 2.175 309 M HA -0.138 4.343 4.480 0.001 0.000 0.264 309 M C 1.413 177.636 176.300 -0.128 0.000 1.063 309 M CA 1.521 56.749 55.300 -0.120 0.000 1.119 309 M CB -0.891 31.657 32.600 -0.088 0.000 1.377 309 M HN 0.118 nan 8.290 nan 0.000 0.415 310 D N 0.333 120.627 120.400 -0.176 0.000 2.097 310 D HA -0.149 4.492 4.640 0.001 0.000 0.195 310 D C 2.017 178.235 176.300 -0.137 0.000 0.989 310 D CA 0.975 54.885 54.000 -0.150 0.000 0.827 310 D CB -0.201 40.492 40.800 -0.178 0.000 0.966 310 D HN 0.270 nan 8.370 nan 0.000 0.456 311 E N 0.473 120.559 120.200 -0.190 0.000 2.049 311 E HA -0.127 4.224 4.350 0.001 0.000 0.198 311 E C 2.131 178.697 176.600 -0.056 0.000 1.007 311 E CA 0.577 56.907 56.400 -0.117 0.000 0.809 311 E CB -0.484 29.150 29.700 -0.110 0.000 0.749 311 E HN 0.156 nan 8.360 nan 0.000 0.450 312 V N 1.222 121.103 119.914 -0.055 0.000 3.467 312 V HA -0.131 3.990 4.120 0.001 0.000 0.275 312 V C 0.721 176.799 176.094 -0.028 0.000 1.230 312 V CA 0.716 63.000 62.300 -0.027 0.000 1.196 312 V CB -0.913 30.895 31.823 -0.025 0.000 0.884 312 V HN 0.026 nan 8.190 nan 0.000 0.548 313 S N 0.000 115.678 115.700 -0.037 0.000 2.498 313 S HA 0.000 4.471 4.470 0.001 0.000 0.327 313 S CA 0.000 58.181 58.200 -0.031 0.000 1.107 313 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 313 S HN 0.000 nan 8.310 nan 0.000 0.517